Receptor
PDB id Resolution Class Description Source Keywords
4QTB 1.4 Å EC: 2.7.11.24 STRUCTURE OF HUMAN ERK1 IN COMPLEX WITH SCH772984 REVEALING INHIBITOR-INDUCED BINDING POCKET HOMO SAPIENS STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC TRANSFERASE KINASE MAPK SIGNALLING INHIBITOR ALLOSTERISTRUCTURAL GENOMICS CONSORTIUM (SGC) TRANSFERASE-TRANSFERAINHIBITOR COMPLEX
Ref.: A UNIQUE INHIBITOR BINDING SITE IN ERK1/2 IS ASSOCI SLOW BINDING KINETICS. NAT.CHEM.BIOL. V. 10 853 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:402;
A:401;
A:409;
B:401;
A:405;
B:405;
B:406;
A:403;
B:407;
A:407;
B:403;
A:404;
A:410;
A:406;
A:408;
A:412;
A:413;
A:411;
B:402;
B:404;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
DMS A:414;
B:408;
A:415;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
SO4 B:411;
A:417;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
38Z B:412;
A:418;
Valid;
Valid;
none;
none;
Kd = 0.084 uM
587.674 C33 H33 N9 O2 c1cnc...
CL B:409;
A:416;
B:410;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QTB 1.4 Å EC: 2.7.11.24 STRUCTURE OF HUMAN ERK1 IN COMPLEX WITH SCH772984 REVEALING INHIBITOR-INDUCED BINDING POCKET HOMO SAPIENS STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC TRANSFERASE KINASE MAPK SIGNALLING INHIBITOR ALLOSTERISTRUCTURAL GENOMICS CONSORTIUM (SGC) TRANSFERASE-TRANSFERAINHIBITOR COMPLEX
Ref.: A UNIQUE INHIBITOR BINDING SITE IN ERK1/2 IS ASSOCI SLOW BINDING KINETICS. NAT.CHEM.BIOL. V. 10 853 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
2 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
70% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
2 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
3 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
4 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
5 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
6 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
7 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
8 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
9 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
10 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
11 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
12 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
13 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
14 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
15 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
16 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
17 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
18 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
19 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
20 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
21 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
22 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
23 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
24 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
25 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
26 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
27 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
28 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
29 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
30 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
31 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
32 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
33 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
34 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
35 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
36 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
37 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
38 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
39 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
40 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
41 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
42 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
43 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
44 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
45 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
46 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
47 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
48 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
49 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
50 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
51 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
52 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
53 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
54 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
55 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
50% Homology Family (257)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3GCV Kd = 74 nM SS6 C29 H30 N8 O Cc1cccc(c1....
2 3L8S Kd = 99 nM BFF C20 H24 Br F2 N5 O3 S c1c(cc(c(c....
3 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
4 5N65 - 8OT C20 H18 N4 S c1ccc(cc1)....
5 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
6 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
7 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
8 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
9 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
10 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
11 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
12 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
13 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
14 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
15 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
16 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
17 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
18 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
19 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
20 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
21 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
22 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
23 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
24 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
25 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
26 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
27 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
28 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
29 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
30 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
31 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
32 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
33 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
34 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
35 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
36 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
37 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
38 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
39 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
40 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
41 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
42 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
43 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
44 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
45 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
46 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
47 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
48 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
49 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
50 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
51 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
52 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
53 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
54 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
55 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
56 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
57 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
58 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
59 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
60 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
61 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
62 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
63 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
64 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
65 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
66 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
67 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
68 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
69 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
70 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
71 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
72 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
73 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
74 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
75 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
76 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
77 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
78 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
79 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
80 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
81 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
82 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
83 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
84 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
85 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
86 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
87 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
88 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
89 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
90 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
91 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
92 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
93 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
94 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
95 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
96 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
97 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
98 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
99 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
100 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
101 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
102 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
103 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
104 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
105 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COC1=NC2=N....
106 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
107 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
108 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
109 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
110 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
111 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
112 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
113 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
114 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
115 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
116 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
117 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
118 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
119 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
120 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
121 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
122 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
123 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
124 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
125 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
126 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
127 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
128 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
129 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
130 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
131 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
132 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
133 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
134 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
135 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
136 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
137 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
138 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
139 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
140 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
141 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
142 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
143 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
144 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
145 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
146 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
147 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
148 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
149 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
150 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
151 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
152 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
153 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
154 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
155 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
156 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
157 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
158 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
159 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
160 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
161 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
162 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
163 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
164 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
165 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
166 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
167 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
168 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
169 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
170 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
171 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
172 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
173 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
174 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
175 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
176 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
177 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
178 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
179 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
180 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
181 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
182 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
183 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
184 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
185 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
186 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
187 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
188 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
189 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
190 4ZSL - 4QZ C17 H17 Cl N6 O C[C@@H](c1....
191 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
192 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
193 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
194 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
195 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
196 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
197 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
198 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
199 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
200 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
201 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
202 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
203 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
204 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
205 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
206 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
207 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
208 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
209 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
210 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
211 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
212 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
213 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
214 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
215 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
216 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
217 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
218 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
219 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
220 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
221 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
222 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
223 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
224 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
225 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
226 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
227 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
228 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
229 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
230 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
231 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
232 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
233 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
234 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
235 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
236 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
237 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
238 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
239 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
240 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
241 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
242 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
243 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
244 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
245 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
246 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
247 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
248 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
249 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
250 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
251 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
252 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
253 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
254 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
255 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
256 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
257 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 38Z; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 38Z 1 1
2 3G7 0.459677 0.716216
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QTB; Ligand: 38Z; Similar sites found: 358
This union binding pocket(no: 1) in the query (biounit: 4qtb.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ALG DAO 0.01843 0.42159 None
2 2Z49 AMG 0.01528 0.41235 1.57895
3 1U1J MET 0.03604 0.40171 1.57895
4 4D52 GIV 0.0276 0.40157 1.5873
5 4D52 GXL 0.02844 0.40046 1.5873
6 1QY1 PRZ 0.002799 0.42383 1.72414
7 5K2M ADP 0.0003178 0.42776 1.8315
8 2VGD XYP XYP 0.02789 0.41068 1.83486
9 5I35 ANP 0.000001719 0.58885 1.84211
10 2CFM AMP 0.0002762 0.50262 1.84211
11 3K5I ADP 0.004961 0.41639 1.84211
12 5DXT 5H5 0.007737 0.41114 1.84211
13 2F9W PAU 0.01936 0.41408 1.84502
14 5FI4 5XV 0.0004893 0.42104 1.85759
15 2IF8 ADP 0.0007984 0.49142 1.92837
16 4GYI ADP 0.00009534 0.51926 2.10526
17 1U6R IOM 0.009336 0.42263 2.10526
18 3B6R CRN 0.003026 0.41468 2.10526
19 4ZS4 ATP 0.000006543 0.54879 2.28013
20 4ZGP ADP 0.004756 0.42803 2.38908
21 3ZJX BOG 0.003961 0.45804 2.42215
22 3PDT ADP 0.00002992 0.5372 2.54545
23 4UWH JXM 0.001149 0.46153 2.63158
24 3E7S AT2 0.01271 0.43402 2.63158
25 4OCJ NDG 0.0002073 0.46115 2.63852
26 1EHI ADP 0.004143 0.42332 2.65252
27 3G2Y GF4 0.03707 0.4004 2.6616
28 3L8H FX1 0.04046 0.42171 2.7933
29 4OUC 5ID 0.0000004177 0.49134 2.80112
30 1IA9 ANP 0.00006649 0.50371 2.85714
31 2VPQ ANP 0.0001316 0.43689 2.89474
32 4RDL FUC GAL NDG FUC 0.01917 0.42053 2.89474
33 5FCF GLY GLY GLY 0.009653 0.4196 2.89474
34 4OCV ANP 0.0001577 0.43046 2.90237
35 3NOJ PYR 0.02257 0.42436 2.94118
36 1IOW PHY 0.002678 0.41317 2.94118
37 3RGA LSB 0.00975 0.41341 3.18021
38 1I7L ATP 0.0001882 0.46586 3.23625
39 3BU1 HSM 0.00741 0.4406 3.37838
40 5MRH Q9Z 0.006869 0.43729 3.42105
41 3BOF HCS 0.0105 0.43475 3.42105
42 1Q8A HCS 0.01191 0.43185 3.42105
43 2CB8 MYA 0.0187 0.41951 3.44828
44 4XYM A12 0.0009317 0.45237 3.47826
45 3RE4 TO1 0.00007102 0.53213 3.48837
46 1ZP9 ATP 0.00001319 0.44111 3.48837
47 1ZTH ADP 0.0000131 0.42675 3.48837
48 5T96 79J 0.01971 0.41925 3.50877
49 4LI4 AMP 0.03371 0.40155 3.67647
50 2PUL ACP 0.00000972 0.5537 3.68421
51 2IO8 ADP 0.0005257 0.44738 3.68421
52 4CCN OGA 0.0289 0.40974 3.68421
53 1LES GLC FRU 0.02349 0.42312 3.8674
54 4ANW O92 0.0005705 0.43686 3.94737
55 3V4S ATP 0.005655 0.41067 3.94737
56 2HZQ STR 0.01413 0.4276 4.02299
57 1GSA ADP 0.0001106 0.44069 4.11392
58 2YW2 ATP 0.008435 0.40624 4.21053
59 3ORQ ADP 0.0008103 0.45095 4.24403
60 5W2I I3P 0.0008192 0.4394 4.28016
61 5W2I ADP 0.0008192 0.4394 4.28016
62 4GGZ BTN 0.008275 0.42446 4.34783
63 3KA2 2NC 0.005405 0.416 4.4335
64 3TY5 ATP 0.006067 0.43542 4.47368
65 3TY5 ADP 0.01804 0.40424 4.47368
66 4Y24 TD2 0.01896 0.41052 4.54545
67 3W0O ADP 0.001208 0.41521 4.58453
68 3W0O HY0 0.001208 0.41521 4.58453
69 4CC6 L5Y 0.002926 0.45634 4.71698
70 2Z9I GLY ALA THR VAL 0.007261 0.43981 4.93827
71 1VDN ACE ALA ALA PRO ALA MCM 0.03326 0.40693 4.93827
72 4U98 ACP 0.0006042 0.46992 5
73 4ME6 ADP 0.005366 0.4488 5
74 4CYI ATP 0.00006207 0.43691 5
75 5IQD GNP 0.0003608 0.45024 5.2459
76 5IQD RIO 0.0003889 0.45024 5.2459
77 2VQD AP2 0.0002256 0.47532 5.26316
78 5C1P ADP 0.003585 0.44226 5.26316
79 5NCY 8TK 0.001116 0.41669 5.26316
80 1S9D AFB 0.02771 0.40218 5.26316
81 3X01 AMP 0.001425 0.48126 5.34351
82 4R78 AMP 0.0001707 0.51965 5.50162
83 1W2D ADP 0.0002479 0.50497 5.66038
84 1W2D 4IP 0.003599 0.4069 5.66038
85 4O1P ANP 0.000000002307 0.56654 5.78947
86 3NGU ADP 0.02965 0.4077 5.96026
87 3LQV ADE 0.03445 0.40347 6.08696
88 1DZK PRZ 0.01311 0.40737 6.36943
89 1TQP ATP 0.000007347 0.52417 6.38298
90 1OPB RET 0.01732 0.40168 6.71642
91 4DFU QUE 0.0235 0.41387 6.8323
92 2UYN 2KT 0.02595 0.40448 6.97674
93 2BKK ADP 0.0002449 0.40491 7.19697
94 5LXT ACP 0.005163 0.40925 7.36842
95 3I0O ADP 0.00004168 0.54371 7.37463
96 5C4L 4XR 0.00007088 0.47064 7.47664
97 5C4L SIS 0.0002546 0.44903 7.47664
98 3LL5 ATP 0.008132 0.40694 7.63052
99 5MW8 ATP 0.000003319 0.49599 7.63158
100 1IHU AF3 0.007473 0.40544 7.63158
101 3ZGJ RMN 0.01701 0.41698 7.81671
102 4CS9 AMP 0.04097 0.40353 7.93651
103 1ULE GLA GAL NAG 0.00776 0.42938 8
104 4O4F ATP 0.001142 0.43006 8.06452
105 4O4F IHP 0.001403 0.42325 8.06452
106 5DZT AMP 0.01043 0.43184 8.1579
107 3Q60 ATP 0.00001109 0.44594 8.35579
108 4RYV ZEA 0.02338 0.40593 8.3871
109 4AXD ANP 0.000009921 0.45565 8.42105
110 1OBD ATP 0.005211 0.43431 8.49673
111 3UDZ ADP 0.000001677 0.48759 8.68421
112 3TDV GDP 0.000005155 0.55983 8.82353
113 2PYW ADP 0.00004323 0.5068 8.94737
114 3T2W BTN 0.01889 0.4106 9.01639
115 4C5N ACP 0.005427 0.40251 9.05797
116 4XMF HSM 0.0001946 0.57029 9.23913
117 4RW3 PLM 0.02981 0.43008 9.27152
118 3VPC ADP 0.0001878 0.47432 9.57447
119 3VPB ADP 0.0001543 0.46539 9.57447
120 4FE2 ADP 0.00222 0.45244 9.80392
121 1PK8 ATP 0.0001152 0.47056 10
122 3SJK LYS PRO VAL LEU ARG THR ALA 0.005436 0.45308 10
123 3VSV XYS 0.02877 0.41307 10.5263
124 4WW7 AMP 0.000001052 0.50942 11.1111
125 4LH7 1X8 0.001944 0.4703 11.1455
126 1AUX AGS 0.00005113 0.51428 12.2186
127 5CKW ANP 0.0001556 0.51508 12.6316
128 5C03 AGS 0.000002122 0.57746 12.8655
129 5VZ0 ADP 0.0007494 0.46555 12.8947
130 5DMZ ADP 0.0000002829 0.61746 13.1507
131 4WOV 3SM 0.000001097 0.61399 13.8801
132 4Q3F TLA 0.04278 0.40337 15.3846
133 3KMW ATP 0.00001509 0.54477 15.4982
134 3UIM ANP 0.00000003274 0.52965 15.6442
135 4FL3 ANP 0.000000002548 0.68368 15.7895
136 3PP0 03Q 0.000001461 0.54229 15.9763
137 4WB7 ATP 0.00001537 0.45905 16.0526
138 4LRJ ANP 0.000001962 0.58616 17.1598
139 4XH0 ADP 0.0000003555 0.67467 17.3684
140 2X2M X2M 0.00000004788 0.54871 18.1529
141 3VHE 42Q 0.00000191 0.51981 18.3844
142 3TXO 07U 0.00000004352 0.51597 18.4136
143 4L9I 8PR 0.0000007017 0.60702 19.246
144 4I94 ANP 0.000001191 0.47235 19.6667
145 3SLS ANP 0.00000003183 0.63651 19.7368
146 3PVW QRX 0.00000001163 0.62606 20
147 5UKL SIX 0.0000003342 0.55184 20
148 4Q5H ANP 0.00001889 0.53405 21.7949
149 2PZI AXX 0.00005048 0.53275 21.8421
150 4IX4 ADP 0.00005286 0.44489 22.2857
151 4G17 0VN 0.000004596 0.45354 22.4242
152 4OAV ACP 0.00000001134 0.53132 22.8947
153 5W4W 9WG 0.0000005274 0.53323 22.9607
154 4KBA 1QM 0.000007322 0.50969 22.9607
155 1OPK P16 0.00003165 0.46656 23.1579
156 5M06 ADP 0.000001407 0.60059 23.5507
157 4NFN 2KC 0.00001071 0.55174 23.6842
158 3GNI ATP 0.00000001509 0.65847 24.4737
159 2F2U M77 0.0000001706 0.66318 24.7368
160 4E93 GUI 0.00000002905 0.57094 24.9337
161 5KO1 6UY 0.000000009548 0.69419 25.0883
162 2CSN CKI 0.0000000002474 0.6615 25.2525
163 5VC5 96M 0.00000003983 0.59847 25.2595
164 4Y93 746 0.0000002158 0.5814 26.0526
165 4EUU BX7 0.0000003026 0.54723 26.6458
166 4Y0X ADP 0.000003678 0.58067 26.6667
167 3DLS ADP 0.0000006578 0.47724 26.8657
168 4BTK DTQ 0.000002141 0.47968 27.003
169 5GZ9 ANP 0.000000007372 0.58648 27.2131
170 4IDT T28 0.00000000636 0.70243 27.2472
171 3VRY B43 0.000000924 0.55573 27.3684
172 4P5Z Q7M 0.000000868 0.48844 27.4238
173 5T8O 76Z 0.00000003849 0.64063 27.5072
174 4WNK 453 0.0000000125 0.60306 27.6316
175 1Y57 MPZ 0.0000003474 0.58532 27.6316
176 2H8H H8H 0.0000001028 0.51348 27.6316
177 5HCY 60D 0.00000001706 0.51248 27.7946
178 4CLI 5P8 0.0000003166 0.58186 27.8287
179 4OTH DRN 0.00000001456 0.65112 28.1525
180 4UAL 3FV 0.00000002054 0.5409 28.1579
181 3C1X CKK 0.00003454 0.50595 28.4211
182 4OH4 ANP 0.00000001694 0.67336 28.5285
183 5LI1 ANP 0.00000002701 0.63958 28.5311
184 5USZ SKE 0.0000002253 0.56896 28.7197
185 4X7Q 3YR 0.00000001878 0.67131 28.8462
186 2QCS ANP 0.0000003643 0.54438 28.8571
187 5LPZ ADP 0.000000006509 0.69235 28.9157
188 1RE8 BD2 0.00000001071 0.64508 29.1429
189 3IDB ANP 0.0000006955 0.5726 29.1429
190 3FHI ANP 0.000000504 0.53932 29.1429
191 5U6C 7YS 0.00000008134 0.61899 29.2063
192 3MVH WFE 0.00000001616 0.59783 29.2398
193 4WB6 ATP 0.0000005094 0.56055 29.4286
194 5VCV 1N1 0.000000006159 0.65154 29.582
195 5LVP ATP 0.00000001496 0.51611 29.582
196 4YMJ 4EJ 0.00000005729 0.71689 29.6053
197 3E8N VRA 0.00000001701 0.50527 29.6188
198 3E8N ATP 0.00000001701 0.50527 29.6188
199 4ASE AV9 0.0000071 0.5001 29.745
200 3QCQ 3Q0 0.00000001701 0.40029 29.8077
201 5UIU 8CG 0.0000001181 0.57654 30.031
202 3FHR P4O 0.000001819 0.57368 30.0595
203 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.0000001251 0.44306 30.117
204 2JDR L20 0.0000001251 0.44306 30.117
205 4Y85 499 0.00000393 0.57207 30.1205
206 5JFS 6K0 0.00000009022 0.59897 30.1948
207 2GU8 796 0.000000001058 0.49702 30.2671
208 3LXK MI1 0.0000004474 0.55728 30.2752
209 4Y8D 49J 0.00000004177 0.65544 30.2941
210 3H9R TAK 0.0000005832 0.4466 30.303
211 3KRL KRL 0.000001126 0.49876 30.4478
212 4BKJ STI 0.000231 0.45827 30.4762
213 5DBX ANP 0.00000002654 0.50074 30.7927
214 5HVJ ANP 0.0000001471 0.69479 30.7937
215 4GJ3 0XP 0.0000001119 0.57965 30.7947
216 4E1Z 0MX 0.0000006673 0.57336 30.9278
217 4YZN 4K5 0.00000001021 0.64994 31.0105
218 4N70 2HX 0.00000005504 0.47943 31.0976
219 3LXN MI1 0.00000001622 0.6571 31.1321
220 3ORK AGS 0.0000005091 0.56625 31.1897
221 2QLU ADE 0.0000007188 0.66663 31.5287
222 4U0I 0LI 0.00008063 0.46846 31.746
223 5LPB ADP 0.00000001067 0.72342 32.0946
224 3V8S 0HD 0.00000004727 0.51638 32.1053
225 4AT3 LTI 0.000003618 0.50953 32.107
226 3NW7 LGV 0.000002705 0.54676 32.2476
227 4TWP AXI 0.000002137 0.44469 32.4723
228 3CY2 MB9 0.00000002478 0.6337 32.4841
229 4XV1 904 0.0000006912 0.55284 32.5342
230 2RIO ADP 0.00000002196 0.67729 32.6316
231 4BHN BH9 0.0000003487 0.59864 32.6347
232 5CEO 50D 0.000001611 0.47992 32.6667
233 1K3A ACP 0.00000005373 0.49934 32.7759
234 3GQI ACP 0.000000002242 0.71351 32.8221
235 3PLS ANP 0.000000001307 0.56349 32.8859
236 5TO8 7FM 0.000000296 0.49927 32.9787
237 5HX8 66P 0.0000001258 0.58479 33.1126
238 4FF8 14S 0.0000125 0.42131 33.1269
239 3SXS PP2 0.0000004448 0.594 33.209
240 4M69 ANP 0.00000001109 0.56528 33.2268
241 4AG8 AXI 0.000007098 0.46708 33.2278
242 4K33 ACP 0.00000002353 0.54482 33.2308
243 5MJA 7O3 0.00000005652 0.50242 33.4426
244 2XVD AS6 0.0000002711 0.56034 33.4437
245 3GGF GVD 0.00000002567 0.68363 33.5548
246 2Y6O 1N1 0.0000003678 0.5908 33.677
247 4YZC STU 0.0000000009657 0.67188 33.6842
248 4DC2 ADE 0.000001056 0.41078 33.6842
249 5JKG 6LF 0.000007422 0.5189 33.7621
250 1U59 STU 0.00000003872 0.65695 33.7979
251 4XLI 1N1 0.0000009473 0.60093 33.9552
252 4CQE CQE 0.000009623 0.52983 34.1727
253 4CSV STI 0.00004543 0.49602 34.1818
254 1XJD STU 0.00000001548 0.66636 34.2029
255 3KRR DQX 0.0000006872 0.40577 34.2373
256 5DRB 5FJ 0.000004702 0.43578 34.3643
257 4JR7 GNP 0.0000002654 0.61873 34.492
258 3EKK GS2 0.00000012 0.52209 34.5277
259 5HES 032 0.0000008664 0.50495 34.5277
260 3SRV S19 0.000000004241 0.55223 34.657
261 3BZ3 YAM 0.000006765 0.40409 34.7826
262 1BYG STU 0.00000000946 0.53169 34.8921
263 1VJY 460 0.00000004106 0.5655 34.9835
264 5EOB 5QQ 0.0000001902 0.60375 35.1097
265 3AQV TAK 0.0002537 0.4104 35.1449
266 4F4P 0SB 0.000001543 0.57038 35.1648
267 3DAK ANP 0.0000001997 0.64109 35.1724
268 5UR1 YY9 0.0000002176 0.58689 35.3698
269 4G31 0WH 0.00002209 0.46059 35.4515
270 5NKB 8ZT 0.0000002555 0.48703 35.6209
271 4EWH T77 0.0000007317 0.54891 35.6364
272 4QMN DB8 0.0000001606 0.52378 36.4516
273 4RFM 3P6 0.000008092 0.41994 36.4662
274 5LI9 ACP 0.0000000162 0.66548 36.5714
275 2A19 ANP 0.0000000431 0.69308 36.6197
276 3G5D 1N1 0.0000001305 0.61189 36.7133
277 4U44 3D9 0.0000003152 0.50134 36.747
278 5FBN 5WF 0.0000003656 0.56563 36.9004
279 4JDI ANP 0.0000001176 0.61935 36.9942
280 2WQN ADP 0.0000003286 0.63958 37.0968
281 3SXF BK5 0.000003044 0.52933 37.3684
282 2OFV 242 0.0000009104 0.55182 37.5451
283 2YAB AMP 0.0000001679 0.52088 37.9501
284 2WU6 DKI 0.00000000007591 0.73975 38.4211
285 5MY8 RXZ 0.0000004561 0.56819 38.4211
286 2HK5 1BM 0.00000006885 0.53353 38.5185
287 2PVF ACP 0.000000008117 0.69748 38.9222
288 1ZY5 ANP 0.00002453 0.43136 38.9439
289 3HZT J60 0.000001129 0.62213 38.9474
290 3C0G 3AM 0.0000002779 0.64314 39.3162
291 4A4X JUP 0.0000001224 0.58528 39.4265
292 3HMO STU 0.0000000005507 0.75206 39.4737
293 5AX9 4KT 0.00000004633 0.65338 39.6104
294 1Q8Y ADP 0.000000005405 0.57776 39.6783
295 1Q8Y ADE 0.0000002536 0.45795 39.6783
296 5UOX 8GY 0.0000004 0.58923 39.8524
297 3TKI S25 0.0000000659 0.62161 39.9381
298 5TA6 79D 0.000001379 0.53811 39.9441
299 3BU5 ATP 0.000000001026 0.57719 40
300 3ALN ANP 0.00000001225 0.66245 40.0612
301 2HY0 306 0.0000009864 0.61626 40.0621
302 2J7T 274 0.00002382 0.48728 40.0662
303 5H2U 1N1 0.00000148 0.5846 40.0749
304 4BFM ANP 0.000000002237 0.58967 40.1198
305 3KN5 ANP 0.0000001427 0.49043 40.3077
306 5DA3 58V 0.00000001995 0.70981 40.3774
307 4F9C 0SX 0.0000000283 0.52498 40.4432
308 2R5T ANP 0.00000003912 0.63267 40.4826
309 3IGO ANP 0.00000004097 0.6318 40.7895
310 4NW6 2NS 0.00000007033 0.55675 41.1765
311 1PHK ATP 0.000000001276 0.58339 41.2752
312 2F57 23D 0.0000001798 0.49581 41.3249
313 3RI1 3RH 0.0000003907 0.5435 41.5335
314 5X8I SQZ 0.00000000006495 0.78382 41.9075
315 4CRL C1I 0.00000001836 0.56813 42.8947
316 4YLL 4E3 0.000000001499 0.6094 42.9363
317 5IH9 6BF 0.0000005212 0.56141 42.9851
318 4USF 6UI 0.00007932 0.44876 43.0921
319 1U5R ATP 0.000000001938 0.72653 43.1034
320 2WEL K88 0.00000001809 0.46746 43.1193
321 4KS7 X4Z 0.0000001353 0.60259 43.1507
322 2V7O DRN 0.00000001325 0.49376 43.1548
323 2X4Z X4Z 0.0000000776 0.59219 43.2432
324 2Z7R STU 0.000000001753 0.69068 43.6137
325 5LXC 7AA 0.0000000005484 0.56793 43.6842
326 5JGA 6KC 0.0000001341 0.54686 43.8095
327 5DH3 5BS 0.0000007692 0.58357 44.127
328 4IJP 1EH 0.0000000003374 0.61034 44.4134
329 4FG8 ATP 0.0000001698 0.61235 44.4444
330 5EYK 5U5 0.0000006528 0.55085 44.5652
331 5N87 N66 0.0000000003375 0.61068 44.7284
332 5DEY 59T 0.0000001251 0.45721 44.7811
333 5L8L ADP 0.00000001079 0.72317 44.9123
334 5G1X ADP 0.00000009572 0.64743 44.9123
335 2VZ6 FEF 0.0000001303 0.65921 45.0479
336 5LXM ADP 0.00000002716 0.67298 45.2297
337 4L3L 5FI 0.0000002512 0.56384 45.3947
338 3M2W L8I 0.00000004366 0.50568 45.485
339 2XK9 XK9 0.000000003556 0.64721 45.6522
340 4I6H 1C8 0.000001073 0.591 45.7792
341 4C2W ANP 0.00000001692 0.4986 45.8781
342 5A6N U7E 0.000000258 0.51481 45.9364
343 5JZJ AN2 0.000000003517 0.71445 46.1279
344 3OFM 4B0 0.0000001282 0.48705 46.2857
345 3PE2 E1B 0.0000004291 0.57948 46.5875
346 2JLD AG1 0.000000003158 0.59719 46.8421
347 2VN9 GVD 0.000000007545 0.49981 46.8439
348 4NM5 ADP 0.00000002938 0.63058 46.9496
349 1UO5 PIH 0.01611 0.4055 47.0588
350 4NST ADP 0.0000000006055 0.58212 47.2934
351 3ZRM ZRM 0.0000002197 0.51376 47.4394
352 2PVN P63 0.00000005795 0.58615 47.4432
353 4WNP 3RJ 0.000000001558 0.75313 47.7352
354 3E5A VX6 0.000001901 0.543 47.7612
355 2YAK OSV 0.00000003615 0.59644 48.0702
356 4D2S DYK 0.0000000017 0.75128 48.2394
357 2ZV2 609 0.0000008933 0.62721 48.3221
358 5EFQ ADP 0.00000000047 0.74453 48.415
359 4C2V YJA 0.0000003289 0.55931 50
Pocket No.: 2; Query (leader) PDB : 4QTB; Ligand: 38Z; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 4qtb.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1I06 TZL 0.01341 0.42681 1.66667
2 3BF1 PAU 0.0233 0.40233 2.00803
3 1TJY PAV 0.03604 0.40396 2.53165
4 5U5G 7VD 0.03782 0.40284 3.05085
5 2CDO GAL AAL GAL AAL GAL AAL 0.02169 0.42059 3.125
6 2V8L GLC GLC GLC GLC GLC GLC GLC 0.008811 0.41526 3.77358
7 1G1T SIA GAL MAG FUC 0.0377 0.4053 5.73248
8 5LJB RTL 0.0113 0.40064 5.92593
9 1GT4 UNA 0.005915 0.42359 6.28931
10 3PNA CMP 0.02434 0.40891 6.49351
11 5H9Q TD2 0.01319 0.42383 7.74194
12 2B4B B33 0.0158 0.42711 8.77193
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