Receptor
PDB id Resolution Class Description Source Keywords
2JDO 1.8 Å EC: 2.7.11.1 STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH ISOQUINOLINE-5- SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY) ETHYLAMINO)ETHYL) A MIDE HOMO SAPIENS WNT SIGNALING PATHWAY SERINE/THREONINE-PROTEIN KINASE KINASE TRANSFERASE ATP-BINDING PHOSPHORYLATION NUCLEOTIDE-BINDING ALTERNATIVE SPLICING
Ref.: A STRUCTURAL COMPARISON OF INHIBITOR BINDING TO PKB, PKA AND PKA-PKB CHIMERA J.MOL.BIOL. V. 367 882 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1481;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GLY ARG PRO ARG THR THR SER PHE ALA GLU C:3;
Valid;
none;
submit data
1122.23 n/a O=C([...
I5S A:1480;
Valid;
none;
ic50 = 0.23 uM
419.925 C20 H22 Cl N3 O3 S c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JDR 2.3 Å EC: 2.7.11.1 STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH THE INHIBITOR A- 443654 HOMO SAPIENS WNT SIGNALING PATHWAY SERINE/THREONINE-PROTEIN KINASE KINASE TRANSFERASE ATP-BINDING PHOSPHORYLATION NUCLEOTIDE-BINDING ALTERNATIVE SPLICING
Ref.: A STRUCTURAL COMPARISON OF INHIBITOR BINDING TO PKB, PKA AND PKA-PKB CHIMERA J.MOL.BIOL. V. 367 882 2007
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 families.
1 1O6L - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
2 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
3 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
4 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
5 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
6 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
7 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
8 2X39 ic50 = 2.2 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
9 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 families.
1 1O6L - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
2 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
3 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
4 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
5 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
6 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
7 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
8 2X39 ic50 = 2.2 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
9 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
10 6CCY ic50 = 0.003 uM EX4 C29 H33 F4 N7 O C[C@@H]1CC....
11 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
12 6NPZ - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
13 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
14 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
15 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
16 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
17 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
18 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
19 6BUU - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
20 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
21 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
22 4EJN ic50 = 0.005 uM 0R4 C33 H26 F N7 O2 CC(=O)Nc1c....
50% Homology Family (184)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 families.
1 2YM8 ic50 = 0.013 uM YM8 C19 H19 Cl N6 O C[C@H](CN(....
2 5OPU Ki = 0.053 uM A3K C15 H12 N4 Cc1cccc(c1....
3 5OP4 Ki = 0.194 uM A0T C19 H21 F4 N5 O3 CCNc1c(cnc....
4 2CGW ic50 = 17.3 uM 3C3 C9 H15 N9 O2 CCCn1c(nc(....
5 3F9N ic50 = 1.3 uM 38M C29 H35 Cl N4 O2 S CCCC[C@@H]....
6 4JIK ic50 = 0.018 uM 1KO C18 H19 Cl N6 O c1cc(ccc1c....
7 4QYH ic50 = 0.0013 uM 3DX C22 H20 N6 CN1CCN(CC1....
8 2BRB Ki = 13.7 uM PFQ C20 H17 N3 O2 c1ccc(cc1)....
9 3PA3 ic50 = 1 nM C70 C18 H18 Cl N5 O S c1cc(ccc1c....
10 5OQ6 Ki = 0.0277 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
11 6FCF ic50 = 0.006 uM D58 C20 H22 N4 O S C[C@@H]1[C....
12 2YER ic50 = 0.02 uM TQ1 C15 H12 N4 O2 c1cc([nH]c....
13 2E9O ic50 = 20 nM A58 C25 H27 N3 O2 CC1CCC(CC1....
14 5OPB Ki = 0.0241 uM A1N C21 H25 N5 O2 C[C@@H]1CN....
15 2WMQ - ZYQ C9 H11 N3 O2 S CC(=O)Nc1n....
16 2BRO ic50 = 1.4 uM DF2 C21 H20 N4 O2 c1ccc(cc1)....
17 2QHN ic50 = 980 nM 582 C13 H13 N3 O CCN1c2cccc....
18 4RVM ic50 = 1 nM 3X7 C23 H21 N5 c1cc(ccc1C....
19 5DLS ic50 = 4.4 nM 5CV C31 H34 N6 O3 CC(C)(CN(C....
20 3TKI ic50 = 0.05 nM S25 C20 H23 N7 O2 S c1cnc(cc1N....
21 2YM5 ic50 = 0.43 uM YM5 C18 H21 N5 O2 c1cc(cc(c1....
22 4HYH ic50 = 1 nM 1AM C22 H22 N6 O3 S COc1ccc2c(....
23 5OPV Ki = 0.0515 uM A3H C19 H16 N6 Cc1cccc(c1....
24 5OOT Ki = 0.0285 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
25 1NVS Ki = 15 nM UCM C24 H15 N3 O3 c1ccc2c(c1....
26 2YDK ic50 = 0.007 uM YDK C17 H20 N4 O2 S c1ccc(cc1)....
27 3OT3 ic50 = 0.005 uM 22K C16 H20 Br N7 Cn1cc(cn1)....
28 2HXQ ic50 = 144 nM 373 C24 H26 N4 O c1ccc2c(c1....
29 2QHM ic50 = 660 nM 7CS C16 H19 N3 O2 CN1[C@H]2C....
30 2BRH IC50 = 22.9 uM DFW C20 H15 N3 O3 c1ccc(cc1)....
31 2R0U ic50 = 1 nM M54 C25 H22 N4 O2 c1cc(cc(c1....
32 1NVR Ki = 7.8 nM STU C28 H26 N4 O3 C[C@@]12[C....
33 3OT8 ic50 = 0.009 uM MI5 C19 H22 N8 S Cc1cc(sn1)....
34 2YM4 ic50 = 1.5 uM 4YM C21 H22 N6 O3 CCOC(=O)c1....
35 4HYI ic50 = 3 nM 1AO C21 H20 N6 O S c1ccc2c(c1....
36 4RVL ic50 = 41.7 nM 3XL C17 H10 N4 O c1ccc(c(c1....
37 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
38 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
39 1V1K ic50 = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
40 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
41 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
42 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
43 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
44 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
45 2UZO ic50 = 27 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
46 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
47 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
48 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
49 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
50 6Q4H - HGH C13 H11 N5 O3 c1cc(cc(c1....
51 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
52 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
53 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
54 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
55 1PXP Ki = 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
56 6Q3C - BYZ C3 H3 Br N2 c1c(cn[nH]....
57 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
58 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
59 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
60 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
61 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
62 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
63 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
64 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
65 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
66 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
67 5LI9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
68 3A8W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
69 2F2U - M77 C14 H17 N3 O2 S c1cc2cnccc....
70 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
71 5OYF - B4Q C25 H27 N3 CCc1ccccc1....
72 5H8G Kd = 48.2 pM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
73 5OS7 - A8Q C16 H19 Cl N CC(C)c1ccc....
74 5OTZ Kd = 6.5 uM AUT C15 H15 Cl2 N CCc1ccccc1....
75 6HOQ - FER C10 H10 O4 COc1cc(ccc....
76 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
77 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
78 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
79 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
80 3BWJ Kd = 0.319 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
81 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
82 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
83 1SZM IC50 = 2.94 uM BI4 C27 H26 N4 O2 C[N@]1CCC[....
84 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
85 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
86 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
87 6C2R Ki = 0.8 nM EG7 C24 H26 Cl F2 N5 O2 Cc1cc(n[nH....
88 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
89 5ORY Kd = 357 uM AY4 C9 H6 F2 N2 O c1c[nH]nc1....
90 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 5ORV Kd = 1297 uM A65 C6 H9 N O S3 CSc1c(c(sn....
92 5OS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
94 5OSF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
95 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
96 6CPF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
97 6R4C - JRQ C16 H22 N2 O3 CCOC(=O)C[....
98 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
99 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
100 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
101 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
102 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
103 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
104 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
105 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
106 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
107 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
108 2HY0 ic50 = 0.65 nM 306 C26 H25 N5 O c1cc2c(cc1....
109 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
110 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
111 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
112 3QD4 IC50 = 6.31 nM 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
113 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
114 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
115 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
116 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
117 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
118 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
119 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
120 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
121 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
122 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
123 3QCS IC50 = 0.316 uM 3Q1 C15 H17 N7 O c1cc2c(cc1....
124 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
125 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
126 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
127 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
128 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
129 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
130 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
131 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
132 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
133 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
134 3QCQ IC50 = 0.158 uM 3Q0 C13 H15 N7 CCNc1cc(nc....
135 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
136 2R5T - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
137 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
138 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
139 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
140 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
141 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
142 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
143 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
144 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
145 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
146 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
147 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
148 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
149 2W7X ic50 = 24 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
150 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
151 2YCF ic50 = 0.03 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
152 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
153 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
154 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
155 4BDB ic50 = 85.6 uM ODO C8 H9 N O3 C/C(=NO)/c....
156 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
157 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
158 6CCY ic50 = 0.003 uM EX4 C29 H33 F4 N7 O C[C@@H]1CC....
159 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
160 6NPZ - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
161 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
162 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
163 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
164 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
165 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
166 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
167 5OTF - AQ5 C20 H24 N6 c1cnc2c(c1....
168 3TKU ic50 = 1.92 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
169 3V8S ic50 = 0.65 uM 0HD C16 H16 N4 O c1ccc(cc1)....
170 4OTH ic50 = 9 nM DRN C25 H23 N5 O2 S [H]/N=C(/N....
171 5OOI - 9YE C23 H25 N O3 CC(C)n1c2c....
172 3A62 - STU C28 H26 N4 O3 C[C@@]12[C....
173 3WF9 ic50 = 567 nM FS7 C24 H25 N3 O5 S C[C@H]1CCc....
174 3WF8 ic50 = 232 nM F76 C23 H23 N3 O5 S c1ccc2c(c1....
175 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
176 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
177 3WF5 ic50 = 81 nM FZ8 C17 H17 N7 c1ccc2c(c1....
178 6C0T IC50 = 43.1 nM EE4 C30 H30 F N5 O5 CCCOc1ccc(....
179 6BXI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
180 5F9E ic50 = 0.46 nM 5VS C23 H21 N5 O2 CC1(NC(=O)....
181 1XJD Ki = 0.33 nM STU C28 H26 N4 O3 C[C@@]12[C....
182 3TXO ic50 = 9 nM 07U C17 H19 N5 CC(C)(CNc1....
183 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
184 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLY ARG PRO ARG THR THR SER PHE ALA GLU; Similar ligands found: 219
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ARG PRO ARG THR THR SER PHE ALA GLU 1 1
2 LEU PRO SER PHE GLU THR ALA LEU 0.612245 0.867647
3 LEU PRO PHE GLU ARG ALA THR VAL MET 0.611111 0.888889
4 LEU PRO PHE GLU ARG ALA THR ILE MET 0.593939 0.876712
5 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.567073 0.928571
6 VAL MET ALA PRO ARG THR LEU PHE LEU 0.561728 0.863014
7 ALA PHE ARG ILE PRO LEU THR ARG 0.56051 0.927536
8 ARG THR PHE SER PRO THR TYR GLY LEU 0.552147 0.890411
9 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.552147 0.8
10 1IP CYS PHE SER LYS PRO ARG 0.54375 0.927536
11 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.5375 0.927536
12 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.535948 0.926471
13 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.533333 0.942029
14 GLY PHE ARG PRO 0.533333 0.848485
15 LEU PRO PHE ASP ARG THR THR ILE MET 0.532934 0.890411
16 DPN PRO DAR DTH NH2 0.531915 0.909091
17 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.531073 0.792208
18 ARG PRO MET THR PHE LYS GLY ALA LEU 0.528736 0.876712
19 VAL PRO LEU ARG PRO MET THR TYR 0.518293 0.853333
20 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.511494 0.863014
21 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.511494 0.914286
22 ASP ILE ALA TYR TYR THR SER GLU PRO 0.509804 0.808219
23 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.509317 0.969697
24 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.508876 0.805556
25 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.502857 0.915493
26 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.5 0.720588
27 LEU PRO PHE GLU LYS SER THR VAL MET 0.5 0.833333
28 SER SER ILE GLU PHE ALA ARG LEU 0.5 0.753623
29 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.497355 0.853333
30 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.497076 0.835616
31 MET CYS PRO ARG MET THR ALA VAL MET 0.496933 0.861111
32 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.494186 0.780822
33 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.493827 0.863014
34 ALA GLN PHE SER ALA SER ALA SER ARG 0.493056 0.787879
35 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.491429 0.901408
36 ARG SEP PRO VAL PHE SER 0.490798 0.835616
37 SER GLU ILE GLU PHE ALA ARG LEU 0.490323 0.73913
38 SER ALA PRO ASP THR ARG PRO ALA 0.490323 0.941176
39 PHE ASN ARG PRO VAL 0.490066 0.882353
40 DPN PRO DAR ILE NH2 0.489655 0.808824
41 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.488095 0.902778
42 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.487179 0.75
43 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.486339 0.866667
44 ARG PHE PRO LEU THR PHE GLY TRP 0.486034 0.876712
45 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.485714 0.927536
46 SER SER TYR ARG ARG PRO VAL GLY ILE 0.48503 0.902778
47 LYS THR PHE PRO PRO THR GLU PRO LYS 0.484663 0.880597
48 ILE SER PRO ARG THR LEU ASP ALA TRP 0.483696 0.90411
49 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.479769 0.810811
50 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.47929 0.767123
51 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.478788 0.830986
52 DPN PRO ARG 0.478261 0.818182
53 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.477707 0.882353
54 GLY ARG PRO ARG THR THR ZXW PHE ALA GLU 0.476852 0.741573
55 ARG TYR PRO LEU THR PHE GLY TRP 0.475676 0.853333
56 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.475138 0.890411
57 ARG PRO MET THR TYR LYS GLY ALA LEU 0.475138 0.842105
58 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.475 0.876712
59 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.474576 0.914286
60 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.473684 0.821918
61 ILE THR ASP GLN VAL PRO PHE SER VAL 0.473054 0.855072
62 CYS THR PRO SER ARG 0.472603 0.910448
63 LEU SER SER PRO VAL THR LYS SER PHE 0.472393 0.852941
64 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.471591 0.853333
65 ARG VAL ALA SER PRO THR SER GLY VAL 0.471338 0.940298
66 GLY PHE GLU PRO 0.470588 0.757576
67 GLY ASN PHE LEU GLN SER ARG 0.470588 0.768116
68 DPN PRO DAR CYS NH2 0.468966 0.80597
69 ARG ARG ARG GLU ARG SER PRO THR ARG 0.468354 0.954545
70 LYS PRO VAL LEU ARG THR ALA 0.468354 0.897059
71 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.467066 0.855072
72 ALA PRO ASP THR ARG PRO 0.466667 0.926471
73 ALA MET ALA PRO ARG THR LEU LEU LEU 0.465409 0.835616
74 ALA PRO ASP THR ARG PRO ALA PRO 0.464052 0.926471
75 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.463687 0.902778
76 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.463277 0.90411
77 TYR PRO LYS ARG ILE ALA 0.462963 0.84507
78 ALA ARG THR GLU LEU TYR ARG SER LEU 0.462025 0.760563
79 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.461538 0.72
80 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.461111 0.927536
81 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.461078 0.842857
82 ASP PHE ALA ASN THR PHE LEU PRO 0.459119 0.791667
83 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.458333 0.716216
84 THR THR ALA PRO PHE LEU SER GLY LYS 0.458333 0.855072
85 HIS HIS ALA SER PRO ARG LYS 0.458333 0.842857
86 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.458101 0.810127
87 LEU PRO PHE ASP LYS SER THR ILE MET 0.457627 0.821918
88 GLY ARG PHE GLN VAL THR 0.456376 0.731343
89 ALA ARG MLZ SER ALA PRO ALA THR 0.45625 0.887324
90 LEU GLU LYS ALA ARG GLY SER THR TYR 0.45614 0.788732
91 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.453125 0.878378
92 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.452941 0.898551
93 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.451807 0.763158
94 GLY VAL VAL ALA SER GLN PRO ALA ARG VAL 0.45098 0.820895
95 SER ARG ASP HIS SER ARG THR PRO MET 0.449438 0.878378
96 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.449102 0.833333
97 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.448052 0.797101
98 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.447205 0.830986
99 GLU THR VAL ARG PHE GLN SER ASP 0.447205 0.776119
100 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.446429 0.739726
101 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.446429 0.739726
102 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.446237 0.797468
103 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.445783 0.9
104 LEU PHE GLY TYR PRO VAL TYR VAL 0.445122 0.739726
105 PRO SER ILE ASP ARG SER THR LYS PRO 0.444444 0.927536
106 PHE PRO THR LYS ASP VAL ALA LEU 0.443787 0.867647
107 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.443787 0.813333
108 ASN ARG PRO ILE LEU SER LEU 0.443038 0.885714
109 LEU PRO PHE ASP LYS THR THR ILE MET 0.442529 0.808219
110 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.442529 0.901408
111 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.442529 0.805556
112 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.442424 0.802817
113 SER PRO ILE VAL PRO SER PHE ASP MET 0.441176 0.797297
114 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.440994 0.898551
115 ARG VAL LEU PHE GLU ALA MET 0.440994 0.666667
116 ARG VAL ALA SEP PRO THR SER GLY VAL 0.440476 0.863014
117 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.440252 0.898551
118 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.440217 0.878378
119 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.439394 0.855263
120 SER HIS PRO ARG PRO ILE ARG VAL 0.43787 0.875
121 GLU PRO VAL GLU THR THR ASP TYR 0.4375 0.8
122 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.437086 0.720588
123 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.436047 0.794118
124 PRO ALA PRO PHE ALA SER ALA 0.435897 0.823529
125 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.435583 0.941176
126 GLY GLY CYS PHE SER LYS PRO LYS MYR 0.435028 0.816901
127 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.434524 0.797297
128 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.434286 0.716216
129 ASP ILE ASN TYS TYS THR SER GLU PRO 0.433735 0.681818
130 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.432584 0.743243
131 GLY THR SER SER PRO SER ALA ASP 0.432432 0.848485
132 ALA THR VAL ARG THR TYR SER CYS 0.432258 0.732394
133 PHE ASN PHE PRO GLN ILE THR 0.432099 0.802817
134 SER PRO LYS ARG ILE ALA 0.431373 0.895522
135 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.431034 0.791667
136 GLU ALA ASP PRO THR GLY HIS SER TYR 0.430939 0.847222
137 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.430303 0.842857
138 ARG VAL SER PRO SER THR SER TYR THR PRO 0.428571 0.814286
139 ASP ILE ASN TYR TYR THR SER GLU PRO 0.428571 0.797297
140 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.428571 0.794521
141 ASP ALA GLU PHE ARG HIS ASP 0.427632 0.712121
142 ACE GLN GLU ARG GLU VAL PRO CYS 0.426752 0.826087
143 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.426035 0.810811
144 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.426035 0.694444
145 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.426035 0.901408
146 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.426035 0.774648
147 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.425641 0.837838
148 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.42515 0.828571
149 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.425 0.838235
150 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.424731 0.808219
151 PRO SER TYR SEP PRO THR SEP PRO SER 0.424242 0.786667
152 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.424242 0.846154
153 ARG PRO LYS ARG ILE ALA 0.424051 0.838235
154 SAC ARG GLY THR GLN THR GLU 0.423841 0.761194
155 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.423077 0.768116
156 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.422886 0.842105
157 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.422857 0.819444
158 GLY SER ASP PRO PHE LYS 0.422078 0.863636
159 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.421875 0.88
160 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.421687 0.808219
161 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.421687 0.805556
162 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.421384 0.838235
163 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.421384 0.808824
164 GLN ALA SER TPO PRO ARG NIT 0.421348 0.802469
165 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.420513 0.857143
166 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.419753 0.767123
167 THR PRO ARG ARG SER MLZ SER ALA 0.419355 0.873239
168 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.41875 0.797101
169 GLU PRO GLY GLY SER ARG 0.418301 0.909091
170 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.41791 0.846154
171 ALA ARG SER HIS SEP TYR PRO ALA 0.417582 0.820513
172 GLY ASN TYR SER PHE TYR ALA LEU 0.417219 0.608108
173 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.417178 0.911765
174 ALA THR ARG ASN PHE SER GLY 0.416667 0.791045
175 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.416667 0.915493
176 ACE ALA ARG THR GLU VAL TYR NH2 0.416667 0.728571
177 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.416667 0.810811
178 ALA ALA ARG KCR SER ALA PRO ALA 0.416667 0.897059
179 SER THR SEP PRO THR PHE ASN LYS 0.41573 0.821918
180 THR PRO PRO SER PRO PHE 0.414966 0.850746
181 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.414773 0.805556
182 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.414773 0.913043
183 GLY ASP GLU VAL LYS VAL PHE ARG 0.414634 0.746269
184 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.414201 0.794521
185 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.414013 0.619718
186 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.412791 0.830986
187 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.412791 0.791667
188 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.412791 0.830986
189 GLU PHE SER PRO 0.412587 0.818182
190 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.4125 0.681159
191 PHE SER ALA PTR PRO SER GLU GLU ASP 0.412121 0.74026
192 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.412088 0.734177
193 ACE GLU ALA GLN THR ARG LEU 0.410596 0.695652
194 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.410405 0.643678
195 5JP PRO LYS ARG ILE ALA 0.409396 0.855072
196 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.409357 0.746835
197 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.409357 0.684932
198 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.406593 0.780822
199 GLU ARG THR ILE PRO ILE THR ARG GLU 0.40625 0.897059
200 N7P THR SEP PRO SER TYR SET 0.406061 0.766234
201 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.405882 0.816901
202 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.405714 0.740741
203 PRO THR GLU PUK ARG GLU 0.405714 0.838235
204 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.405405 0.794872
205 ILE MET ASP GLN VAL PRO PHE SER VAL 0.404494 0.794521
206 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.403409 0.875
207 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.403315 0.773333
208 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.402439 0.71831
209 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.402367 0.743243
210 PRO LEU GLU PSA ARG LEU 0.402367 0.852941
211 ARG ARG ALA SEP ALA PRO LEU PRO 0.402367 0.776316
212 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.402235 0.819444
213 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.402174 0.797297
214 ALA THR PRO PHE GLN GLU 0.401408 0.80303
215 GLU LYS PRO SER SER SER 0.401361 0.833333
216 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.401163 0.769231
217 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.401099 0.756757
218 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.4 0.866667
219 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.4 0.855263
Ligand no: 2; Ligand: I5S; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 I5S 1 1
2 IQS 0.544304 0.753425
3 CQP 0.515152 0.868421
4 IQB 0.474227 0.84507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JDR; Ligand: GLY ARG PRO ARG THR THR SER PHE ALA GLU; Similar sites found with APoc: 26
This union binding pocket(no: 1) in the query (biounit: 2jdr.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 4UX9 ANP 17.2515
2 4UX9 ANP 17.2515
3 4UX9 ANP 17.2515
4 4UX9 ANP 17.2515
5 6FYV 3NG 29.0801
6 5Y86 HRM 29.5322
7 6JKM ADP 29.6188
8 4K33 ACP 32.3077
9 3SRV S19 33.213
10 1U5R ATP 33.9181
11 1U5R ATP 33.9181
12 1BYG STU 35.6115
13 2A19 ANP 36.9718
14 4NM5 ADP 38.0117
15 4NM5 ADP 38.0117
16 2X2M X2M 38.8535
17 2V7O DRN 39.5833
18 2VZ6 FEF 41.5335
19 2ZV2 609 44.9664
20 2VN9 GVD 45.5149
21 2VN9 GVD 45.5149
22 4CFU 2WC 45.8746
23 4CFU 2WC 45.8746
24 4BCN T9N 46
25 4BCN T9N 46
26 6GUE FB8 46.0265
Pocket No.: 2; Query (leader) PDB : 2JDR; Ligand: L20; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 2jdr.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 4UX9 ANP 17.2515
2 4UX9 ANP 17.2515
3 4UX9 ANP 17.2515
4 4UX9 ANP 17.2515
5 6FYV 3NG 29.0801
6 5Y86 HRM 29.5322
7 6JKM ADP 29.6188
8 4K33 ACP 32.3077
9 3SRV S19 33.213
10 1U5R ATP 33.9181
11 1U5R ATP 33.9181
12 1BYG STU 35.6115
13 2A19 ANP 36.9718
14 4NM5 ADP 38.0117
15 4NM5 ADP 38.0117
16 2X2M X2M 38.8535
17 2V7O DRN 39.5833
18 2VZ6 FEF 41.5335
19 2ZV2 609 44.9664
20 2VN9 GVD 45.5149
21 2VN9 GVD 45.5149
22 4CFU 2WC 45.8746
23 4CFU 2WC 45.8746
24 4BCN T9N 46
25 4BCN T9N 46
26 6GUE FB8 46.0265
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