Receptor
PDB id Resolution Class Description Source Keywords
4AW1 1.68 Å EC: 2.7.11.1 HUMAN PDK1 KINASE DOMAIN IN COMPLEX WITH ALLOSTERIC COMPOUND PS210 BOUND TO THE PIF-POCKET HOMO SAPIENS TRANSFERASE ALLOSTERIC REGULATION ALLOSTERIC SITE PHOSPHORYLATION AGC PROTEIN KINASE
Ref.: SUBSTRATE-SELECTIVE INHIBITION OF PROTEIN KINASE PD SMALL COMPOUNDS THAT BIND TO THE PIF-POCKET ALLOSTE DOCKING SITE. CHEM.BIOL. V. 19 1152 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
21O A:1361;
Valid;
none;
submit data
380.315 C19 H15 F3 O5 c1ccc...
ATP A:1360;
Valid;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
CL A:1367;
A:1368;
A:1369;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
DMS A:1362;
A:1363;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
MN A:1364;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
NA A:1365;
A:1366;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RWP 1.92 Å EC: 2.7.11.1 DISCOVERY OF A NOVEL, POTENT AND SELECTIVE INHIBITOR OF 3- PHOSPHOINOSITIDE DEPENDENT KINASE (PDK1) HOMO SAPIENS KINASE DOMAIN TRANSFERASE PHOSPHOSERINE: SEP TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF NOVEL, POTENT, AND SELECTIVE INHIBITOR 3-PHOSPHOINOSITIDE-DEPENDENT KINASE (PDK1). J.MED.CHEM. V. 54 8490 2011
Members (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 families.
1 2BIY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1UU9 ic50 = 3.8 uM BI3 C23 H20 N4 O2 c1ccc2c(c1....
3 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
6 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
7 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
8 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
9 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
13 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
14 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
15 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
16 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
17 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
18 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
21 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
22 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
23 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
24 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
25 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
26 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
27 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
28 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
29 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
31 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
32 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
33 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
34 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
35 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
36 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
37 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
38 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
39 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
40 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
41 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
42 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
43 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
44 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
45 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
70% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 families.
1 2BIY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1UU9 ic50 = 3.8 uM BI3 C23 H20 N4 O2 c1ccc2c(c1....
3 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
6 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
7 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
8 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
9 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
13 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
14 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
15 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
16 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
17 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
18 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
21 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
22 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
23 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
24 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
25 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
26 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
27 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
28 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
29 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
31 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
32 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
33 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
34 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
35 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
36 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
37 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
38 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
39 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
40 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
41 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
42 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
43 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
44 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
45 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
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 ic50 = 0.1237 uM A3K C15 H12 N4 Cc1cccc(c1....
3 5OP4 ic50 = 0.4476 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 = 0.039 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 ic50 = 0.0828 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 ic50 = 0.0577 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 ic50 = 0.1203 uM A3H C19 H16 N6 Cc1cccc(c1....
24 5OOT ic50 = 0.0681 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 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 = 2 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 Ki = 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 = 18 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 ic50 < 0.003 uM 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 ic50 = 2.6 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 = 6.35 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 ic50 = 407 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 = 0.00000001 M 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 = 0.00000001 M 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 = 0.00000001 M 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 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
150 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
151 2YCF ic50 = 0.7 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 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: 21O; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 21O 1 1
2 MJF 0.690909 0.806452
Ligand no: 2; Ligand: ATP; Similar ligands found: 455
No: Ligand ECFP6 Tc MDL keys Tc
1 HEJ 1 1
2 ATP 1 1
3 AQP 0.985507 1
4 5FA 0.985507 1
5 AP5 0.927536 0.971831
6 B4P 0.927536 0.971831
7 BA3 0.913043 0.971831
8 ADP 0.9 1
9 A2D 0.884058 0.971831
10 SAP 0.84 0.945946
11 AGS 0.84 0.945946
12 6YZ 0.833333 0.972222
13 AT4 0.810811 0.958904
14 AN2 0.810811 0.985915
15 25L 0.809524 0.985915
16 AR6 0.802632 0.971831
17 APR 0.802632 0.971831
18 M33 0.8 0.958333
19 TAT 0.794872 0.958904
20 T99 0.794872 0.958904
21 ACQ 0.794872 0.972222
22 AD9 0.792208 0.972222
23 ACP 0.789474 0.972222
24 A 0.788732 0.971429
25 AMP 0.788732 0.971429
26 ANP 0.772152 0.972222
27 HQG 0.756098 0.985915
28 CA0 0.753247 0.945205
29 ADX 0.753247 0.873418
30 A22 0.746988 0.985915
31 KG4 0.74359 0.945205
32 50T 0.74359 0.958333
33 APC 0.734177 0.958904
34 PRX 0.734177 0.893333
35 ABM 0.733333 0.917808
36 45A 0.733333 0.917808
37 ATF 0.731707 0.958904
38 7D4 0.730769 0.905405
39 ITT 0.730769 0.943662
40 A3R 0.729412 0.907895
41 ADQ 0.729412 0.945205
42 A12 0.714286 0.958904
43 AP2 0.714286 0.958904
44 A1R 0.709302 0.907895
45 SRA 0.706667 0.918919
46 5AL 0.698795 0.931507
47 8LE 0.698795 0.894737
48 ADP MG 0.696203 0.943662
49 HFD 0.695122 0.945946
50 JSQ 0.695122 0.945946
51 9X8 0.693182 0.92
52 OAD 0.693182 0.945205
53 AU1 0.6875 0.972222
54 APC MG 0.682927 0.917808
55 8LH 0.682353 0.906667
56 SRP 0.682353 0.906667
57 G5P 0.680851 0.921053
58 OZV 0.678161 0.971831
59 25A 0.678161 0.971831
60 3OD 0.677778 0.945205
61 4AD 0.670455 0.92
62 G3A 0.670213 0.921053
63 8LQ 0.666667 0.906667
64 00A 0.662921 0.883117
65 ATP MG 0.662651 0.943662
66 ADV 0.662651 0.932432
67 ADP PO3 0.662651 0.943662
68 RBY 0.662651 0.932432
69 BIS 0.659341 0.933333
70 OOB 0.659091 0.931507
71 5SV 0.659091 0.848101
72 8QN 0.659091 0.931507
73 GTA 0.65625 0.886076
74 UP5 0.653061 0.92
75 AMO 0.651685 0.932432
76 PAJ 0.651685 0.884615
77 2A5 0.650602 0.918919
78 MAP 0.647727 0.945946
79 3AT 0.647059 0.971831
80 DLL 0.644444 0.931507
81 AHX 0.644444 0.896104
82 PAP 0.642857 0.985714
83 ATR 0.642857 0.971429
84 PTJ 0.641304 0.896104
85 7D3 0.6375 0.905405
86 3UK 0.637363 0.918919
87 SON 0.634146 0.932432
88 A4P 0.633663 0.843373
89 ALF ADP 0.632184 0.87013
90 ADP ALF 0.632184 0.87013
91 LAD 0.630435 0.860759
92 PR8 0.630435 0.85
93 B5V 0.630435 0.906667
94 WAQ 0.630435 0.883117
95 AFH 0.628866 0.884615
96 LMS 0.628205 0.82716
97 DTP 0.627907 0.905405
98 GAP 0.627907 0.893333
99 VO4 ADP 0.625 0.931507
100 ADP VO4 0.625 0.931507
101 FYA 0.623656 0.905405
102 ME8 0.623656 0.839506
103 NB8 0.623656 0.896104
104 TXA 0.623656 0.932432
105 1ZZ 0.623656 0.839506
106 DQV 0.622449 0.958333
107 T5A 0.621359 0.841463
108 ADN 0.619718 0.84507
109 XYA 0.619718 0.84507
110 RAB 0.619718 0.84507
111 DAL AMP 0.611111 0.905405
112 9SN 0.610526 0.871795
113 48N 0.61 0.896104
114 AP0 0.607843 0.896104
115 9ZA 0.604396 0.907895
116 9ZD 0.604396 0.907895
117 B5Y 0.604167 0.894737
118 B5M 0.604167 0.894737
119 YAP 0.604167 0.894737
120 FA5 0.604167 0.906667
121 TXD 0.60396 0.907895
122 6V0 0.60396 0.896104
123 NXX 0.60396 0.932432
124 DND 0.60396 0.932432
125 NAI 0.60396 0.907895
126 NAX 0.60396 0.873418
127 ADP BMA 0.602151 0.918919
128 A2R 0.6 0.985915
129 OMR 0.598039 0.851852
130 TXE 0.598039 0.907895
131 XAH 0.597938 0.839506
132 7DT 0.593023 0.985714
133 AOC 0.592593 0.821918
134 4UV 0.591837 0.894737
135 DDS 0.590909 0.878378
136 139 0.590476 0.873418
137 CNA 0.584906 0.932432
138 6AD 0.58427 0.909091
139 5AS 0.583333 0.77907
140 5N5 0.581081 0.819444
141 4UU 0.58 0.894737
142 GA7 0.58 0.906667
143 4TC 0.576923 0.896104
144 ADJ 0.575472 0.851852
145 A4D 0.573333 0.819444
146 5CD 0.573333 0.805556
147 A3P 0.571429 0.971429
148 RGT 0.571429 0.958904
149 7D5 0.56962 0.878378
150 LAQ 0.568627 0.839506
151 NO7 0.565217 0.932432
152 F2R 0.564815 0.864198
153 80F 0.563636 0.841463
154 YLP 0.563107 0.819277
155 A A 0.5625 0.944444
156 UPA 0.561905 0.907895
157 AV2 0.56044 0.917808
158 COD 0.559633 0.811765
159 4UW 0.557692 0.860759
160 JB6 0.556701 0.883117
161 ATP A 0.555556 0.930556
162 ATP A A A 0.555556 0.930556
163 3AM 0.555556 0.929577
164 A2P 0.552941 0.957143
165 TYM 0.552381 0.906667
166 NA7 0.552083 0.958904
167 EP4 0.551282 0.753247
168 MYR AMP 0.55102 0.817073
169 PPS 0.549451 0.873418
170 YLB 0.54717 0.819277
171 YLC 0.54717 0.839506
172 H1Q 0.545455 0.90411
173 NAD 0.545455 0.931507
174 DAT 0.545455 0.905405
175 TYR AMP 0.544554 0.87013
176 G5A 0.544444 0.77907
177 DTA 0.544304 0.786667
178 M2T 0.544304 0.734177
179 3DH 0.54321 0.773333
180 128 0.542857 0.776471
181 AHZ 0.538462 0.817073
182 GTP 0.537634 0.92
183 SSA 0.537634 0.8
184 MTA 0.5375 0.773333
185 IOT 0.537037 0.831325
186 A3D 0.535714 0.918919
187 7MD 0.533981 0.8625
188 AR6 AR6 0.533981 0.917808
189 ARG AMP 0.533981 0.829268
190 YLA 0.53211 0.819277
191 AMP DBH 0.529412 0.893333
192 IMO 0.529412 0.929577
193 TAD 0.528846 0.884615
194 AYB 0.527273 0.809524
195 HDV 0.526882 0.893333
196 A5A 0.526882 0.807229
197 TSB 0.526316 0.819277
198 EAD 0.525424 0.873418
199 2AM 0.52439 0.943662
200 6RE 0.52381 0.759494
201 6MZ 0.523256 0.930556
202 7DD 0.522727 0.985714
203 V3L 0.521739 0.971831
204 AVV 0.520833 0.896104
205 BTX 0.517857 0.841463
206 NAE 0.517241 0.894737
207 VMS 0.515789 0.788235
208 54H 0.515789 0.788235
209 52H 0.515789 0.77907
210 NSS 0.515464 0.8
211 BT5 0.513274 0.831325
212 NAQ 0.512821 0.871795
213 ZAS 0.511905 0.766234
214 A3N 0.511628 0.786667
215 J7C 0.511628 0.769231
216 5X8 0.511111 0.763158
217 8X1 0.510417 0.752809
218 53H 0.510417 0.77907
219 5CA 0.510417 0.8
220 ARU 0.510204 0.860759
221 NVA LMS 0.510204 0.752809
222 AF3 ADP 3PG 0.509259 0.8375
223 ZID 0.508475 0.918919
224 P1H 0.508197 0.851852
225 OVE 0.505882 0.905405
226 S4M 0.505747 0.666667
227 LEU LMS 0.50505 0.752809
228 LPA AMP 0.504673 0.817073
229 7MC 0.504587 0.841463
230 DSZ 0.5 0.8
231 MAO 0.5 0.759036
232 DSH 0.5 0.725
233 FB0 0.5 0.804598
234 P5A 0.5 0.744444
235 DZD 0.5 0.884615
236 LSS 0.5 0.761364
237 NDE 0.495935 0.932432
238 N0B 0.495798 0.819277
239 M24 0.495726 0.85
240 YLY 0.495726 0.809524
241 NJP 0.495575 0.945946
242 9K8 0.49505 0.714286
243 MGP 0.494737 0.884615
244 6C6 0.494624 0.881579
245 NAJ PZO 0.491379 0.848101
246 0WD 0.491228 0.921053
247 6G0 0.489583 0.884615
248 GJV 0.488636 0.75
249 6FA 0.488189 0.841463
250 5AD 0.486842 0.746479
251 GSU 0.485149 0.77907
252 KAA 0.485149 0.752809
253 71V 0.483146 0.907895
254 A3G 0.482759 0.8
255 NEC 0.482759 0.746667
256 ODP 0.482456 0.909091
257 FAS 0.48062 0.851852
258 FAD 0.48062 0.851852
259 7D7 0.480519 0.743243
260 FDA 0.480315 0.833333
261 N6P 0.48 0.915493
262 2SA 0.479167 0.932432
263 GP3 0.478723 0.921053
264 4TA 0.478261 0.807229
265 AMP NAD 0.478261 0.905405
266 SFG 0.478261 0.75
267 G A A A 0.478261 0.871795
268 NDP 0.477876 0.921053
269 NPW 0.477876 0.886076
270 NDC 0.47619 0.871795
271 YSA 0.47619 0.77907
272 LQJ 0.47619 0.917808
273 NAJ PYZ 0.475 0.807229
274 MGO 0.474227 0.860759
275 NZQ 0.473684 0.909091
276 6IA 0.473684 0.8375
277 GDP 0.473684 0.92
278 TXP 0.473684 0.921053
279 A7D 0.472527 0.776316
280 J4G 0.470588 0.92
281 SFD 0.469231 0.734043
282 A5D 0.468085 0.786667
283 ZDA 0.468085 0.864865
284 SA8 0.468085 0.707317
285 12D 0.46789 0.785714
286 PGS 0.467391 0.883117
287 MHZ 0.467391 0.697674
288 8PZ 0.466667 0.8
289 62F 0.466165 0.8625
290 DA 0.465909 0.878378
291 D5M 0.465909 0.878378
292 GGZ 0.464646 0.825
293 SAH 0.463158 0.74359
294 SAI 0.463158 0.734177
295 FAY 0.462687 0.8625
296 Y3J 0.4625 0.726027
297 B1U 0.462264 0.736264
298 PO4 PO4 A A A A PO4 0.460784 0.902778
299 AAM 0.460674 0.971429
300 RFL 0.459259 0.821429
301 HF7 0.459184 0.893333
302 SMM 0.459184 0.686047
303 C2R 0.458824 0.90411
304 AMZ 0.458824 0.916667
305 SAM 0.458333 0.690476
306 A3S 0.456522 0.810811
307 FNK 0.455224 0.804598
308 U A 0.453782 0.907895
309 7C5 0.453704 0.818182
310 AAT 0.453608 0.707317
311 EEM 0.453608 0.690476
312 A G 0.452991 0.883117
313 XNP 0.452991 0.873418
314 PRT 0.45283 0.931507
315 AIR 0.451219 0.901408
316 62X 0.45098 0.666667
317 KOY 0.45045 0.802632
318 DCA 0.45 0.823529
319 GSP 0.45 0.873418
320 ETB 0.45 0.833333
321 N5O 0.449438 0.763158
322 U A G G 0.449153 0.883117
323 NIA 0.448276 0.822785
324 A3T 0.446809 0.821918
325 A A A 0.446602 0.905405
326 K15 0.446602 0.682353
327 PUA 0.446281 0.884615
328 6K6 0.445545 0.930556
329 GEK 0.445545 0.7375
330 4YB 0.445455 0.761364
331 S7M 0.444444 0.690476
332 1DG 0.443548 0.921053
333 DG1 0.443548 0.921053
334 Z5A 0.443548 0.77907
335 0T1 0.442623 0.823529
336 COA 0.442623 0.823529
337 WSA 0.442478 0.788235
338 N5A 0.43956 0.736842
339 8BR 0.43956 0.906667
340 8Q2 0.438596 0.772727
341 101 0.438202 0.878378
342 IDP 0.4375 0.918919
343 NVA 2AD 0.4375 0.759494
344 9JJ 0.435714 0.8625
345 NAP 0.435484 0.945205
346 APU 0.434783 0.894737
347 A U 0.434783 0.87013
348 7RP 0.433333 0.928571
349 A6D 0.432692 0.722892
350 30N 0.432 0.752688
351 CAO 0.432 0.795455
352 TAP 0.432 0.907895
353 COS 0.432 0.804598
354 J7V 0.432 0.833333
355 AMX 0.432 0.833333
356 V1N 0.431193 0.917808
357 649 0.429825 0.744444
358 P5F 0.429577 0.823529
359 CMX 0.428571 0.823529
360 SCO 0.428571 0.823529
361 NA0 0.428571 0.932432
362 7RA 0.428571 0.957747
363 GAV 0.427184 0.884615
364 0UM 0.427184 0.698795
365 QQY 0.426966 0.815789
366 1RB 0.426966 0.885714
367 ACK 0.426966 0.861111
368 G1R 0.425743 0.907895
369 GCP 0.425743 0.896104
370 FAM 0.425197 0.804598
371 ACO 0.425197 0.795455
372 FCX 0.425197 0.795455
373 OZP 0.424779 0.728395
374 GNH 0.424242 0.907895
375 F2N 0.423611 0.813953
376 GKE 0.422018 0.884615
377 GDC 0.422018 0.884615
378 GDD 0.422018 0.884615
379 HAX 0.421875 0.804598
380 3AD 0.421687 0.805556
381 GNP 0.421569 0.896104
382 9GM 0.421569 0.896104
383 FA9 0.42069 0.864198
384 TM1 0.420561 0.77381
385 KB1 0.420561 0.698795
386 9BG 0.420168 0.896104
387 H6Y 0.42 0.945205
388 2MC 0.419847 0.769231
389 FYN 0.418605 0.823529
390 3KK 0.418605 0.804598
391 S8M 0.417476 0.759494
392 7L1 0.417323 0.795455
393 26A 0.416667 0.763158
394 NHD 0.416667 0.905405
395 2VA 0.416667 0.8
396 HZ2 0.415929 0.731707
397 QQX 0.41573 0.805195
398 SOP 0.415385 0.804598
399 KGP 0.415385 0.729167
400 COK 0.415385 0.804598
401 YZS 0.415385 0.729167
402 MCD 0.415385 0.804598
403 CA6 0.415385 0.729167
404 OXK 0.415385 0.804598
405 YE1 0.413534 0.813953
406 AS 0.413043 0.833333
407 FAI 0.413043 0.916667
408 RMB 0.413043 0.873239
409 CMC 0.412214 0.804598
410 CO6 0.412214 0.804598
411 1VU 0.412214 0.795455
412 NMX 0.412214 0.76087
413 SXZ 0.411215 0.710843
414 ANZ 0.410714 0.8
415 SCA 0.410448 0.804598
416 CAJ 0.409091 0.804598
417 SCD 0.409091 0.823529
418 HY8 0.408696 0.731707
419 EO7 0.408602 0.788235
420 D3Y 0.407767 0.789474
421 CC5 0.407407 0.816901
422 KGA 0.407407 0.744681
423 KH3 0.40708 0.674419
424 SLU 0.406504 0.770115
425 A C A C 0.406504 0.848101
426 5GP 0.40625 0.906667
427 G 0.40625 0.906667
428 KGJ 0.406015 0.752688
429 A1S 0.406015 0.804598
430 IVC 0.406015 0.813953
431 MLC 0.406015 0.804598
432 3HC 0.406015 0.813953
433 BCO 0.406015 0.804598
434 1HE 0.406015 0.786517
435 GTG 0.405405 0.886076
436 NMN AMP PO4 0.404959 0.87013
437 3L1 0.404762 0.773333
438 3D1 0.404762 0.773333
439 2BA 0.404255 0.915493
440 CMP 0.404255 0.901408
441 VRT 0.40404 0.769231
442 SO8 0.40404 0.789474
443 SO5 0.402985 0.721649
444 MCA 0.402985 0.795455
445 CAA 0.402985 0.813953
446 COO 0.402985 0.804598
447 LCV 0.402985 0.721649
448 G2R 0.401869 0.884615
449 3NZ 0.401869 0.782051
450 YXR 0.4 0.729167
451 2CP 0.4 0.795455
452 ZZB 0.4 0.77381
453 MC4 0.4 0.76087
454 YXS 0.4 0.729167
455 2FA 0.4 0.813333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RWP; Ligand: ABQ; Similar sites found with APoc: 86
This union binding pocket(no: 1) in the query (biounit: 3rwp.bio2) has 77 residues
No: Leader PDB Ligand Sequence Similarity
1 4OAV ACP 7.71704
2 4OAV ACP 7.71704
3 4O1P ANP 8.03859
4 4O1P ANP 8.03859
5 4O1P ANP 8.03859
6 4O1P ANP 8.03859
7 6FYL 3NG 20.2572
8 6FYV 3NG 28.6174
9 4GJ3 0XP 29.1391
10 5X8I SQZ 29.2605
11 5X8I SQZ 29.2605
12 5DBX ANP 29.9035
13 3LXN MI1 29.9035
14 5DBX ANP 29.9035
15 4QTB 38Z 29.9035
16 4H3P ANP 30.2251
17 4H3P ANP 30.2251
18 4E1Z 0MX 30.2405
19 5WNL STU 30.5466
20 5WNL STU 30.5466
21 6JKM ADP 30.5466
22 4K33 ACP 31.1897
23 6K0J CQO 31.5113
24 5Y86 HRM 32.4759
25 2WU6 DKI 32.4759
26 2Y6O 1N1 32.9897
27 5MJA 7O3 33.4426
28 5MJA 7O3 33.4426
29 3PLS ANP 33.557
30 3RI1 3RH 33.7621
31 2PVF ACP 34.0836
32 3SRV S19 34.296
33 3SRV S19 34.296
34 3GQI ACP 34.4051
35 3HMO STU 34.4051
36 3HMO STU 34.4051
37 1U5R ATP 34.7267
38 1U5R ATP 34.7267
39 1U5R ATP 34.7267
40 1U59 STU 35.5401
41 2A19 ANP 35.5634
42 2X2M X2M 35.6913
43 2X2M X2M 35.6913
44 6N33 622 36.6559
45 3BU5 ATP 38.2353
46 1IR3 ANP 38.2353
47 4BHN BH9 40.5145
48 1BYG STU 40.6475
49 6K3L 3NG 40.8284
50 6JQR C6F 41.4791
51 3IGO ANP 41.4791
52 4YZC STU 41.8006
53 4YZC STU 41.8006
54 2B9I ADP 41.8006
55 2B9H ADP 41.8006
56 2B9J ADP 41.8006
57 1UNH IXM 42.4658
58 1UNH IXM 42.4658
59 3O0G 3O0 42.4658
60 3PTG 932 42.7653
61 4UX9 ANP 43.0868
62 4UX9 ANP 43.0868
63 4UX9 ANP 43.0868
64 6CMJ F6J 43.0868
65 6CMJ F6J 43.0868
66 4CFU 2WC 43.2343
67 4CFU 2WC 43.2343
68 6GUE FB8 43.3775
69 6GUE FB8 43.3775
70 2V7O DRN 43.4084
71 4BCM T7Z 43.5216
72 4BCQ TJF 43.5216
73 4BCN T9N 43.6667
74 4BCN T9N 43.6667
75 5LMK 6ZK 44.1077
76 5HQ0 LZ9 44.3709
77 2VN9 GVD 45.1827
78 2VN9 GVD 45.1827
79 2ZV2 609 45.302
80 2F57 23D 45.3376
81 6HK4 G8E 45.6592
82 4NM5 ADP 45.9807
83 4NM5 ADP 45.9807
84 1PHK ATP 48.3221
85 4L9I 8PR 48.8746
86 4L9I 8PR 48.8746
Pocket No.: 2; Query (leader) PDB : 3RWP; Ligand: ABQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3rwp.bio2) has 77 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3RWP; Ligand: ABQ; Similar sites found with APoc: 94
This union binding pocket(no: 3) in the query (biounit: 3rwp.bio1) has 77 residues
No: Leader PDB Ligand Sequence Similarity
1 4OAV ACP 7.71704
2 4OAV ACP 7.71704
3 4O1P ANP 8.03859
4 4O1P ANP 8.03859
5 4O1P ANP 8.03859
6 4O1P ANP 8.03859
7 6FYL 3NG 20.2572
8 6FYV 3NG 28.6174
9 4GJ3 0XP 29.1391
10 5X8I SQZ 29.2605
11 5X8I SQZ 29.2605
12 5DBX ANP 29.9035
13 3LXN MI1 29.9035
14 5DBX ANP 29.9035
15 4QTB 38Z 29.9035
16 4H3P ANP 30.2251
17 4H3P ANP 30.2251
18 4E1Z 0MX 30.2405
19 5WNL STU 30.5466
20 5WNL STU 30.5466
21 6JKM ADP 30.5466
22 2CSN CKI 30.9764
23 4K33 ACP 31.1897
24 6K0J CQO 31.5113
25 5JGA 6KC 32.4759
26 5Y86 HRM 32.4759
27 2WU6 DKI 32.4759
28 2Y6O 1N1 32.9897
29 5MJA 7O3 33.4426
30 5MJA 7O3 33.4426
31 3PLS ANP 33.557
32 3RI1 3RH 33.7621
33 3RI1 3RH 33.7621
34 2PVF ACP 34.0836
35 3SRV S19 34.296
36 3SRV S19 34.296
37 3GQI ACP 34.4051
38 3HMO STU 34.4051
39 3HMO STU 34.4051
40 4EWH T77 34.5455
41 4EWH T77 34.5455
42 1U5R ATP 34.7267
43 1U5R ATP 34.7267
44 1U5R ATP 34.7267
45 1U59 STU 35.5401
46 2A19 ANP 35.5634
47 2X2M X2M 35.6913
48 2X2M X2M 35.6913
49 6N33 622 36.6559
50 6A1G 9OL 37.9421
51 3BU5 ATP 38.2353
52 1IR3 ANP 38.2353
53 4BHN BH9 40.5145
54 1BYG STU 40.6475
55 6K3L 3NG 40.8284
56 6JQR C6F 41.4791
57 5BYZ 4WE 41.4791
58 3IGO ANP 41.4791
59 4YZC STU 41.8006
60 4YZC STU 41.8006
61 2B9I ADP 41.8006
62 2B9H ADP 41.8006
63 2B9J ADP 41.8006
64 1UNH IXM 42.4658
65 1UNH IXM 42.4658
66 3O0G 3O0 42.4658
67 3PTG 932 42.7653
68 4UX9 ANP 43.0868
69 4UX9 ANP 43.0868
70 4UX9 ANP 43.0868
71 6CMJ F6J 43.0868
72 6CMJ F6J 43.0868
73 4CFU 2WC 43.2343
74 4CFU 2WC 43.2343
75 6GUE FB8 43.3775
76 6GUE FB8 43.3775
77 2V7O DRN 43.4084
78 4BCM T7Z 43.5216
79 4BCQ TJF 43.5216
80 4BCN T9N 43.6667
81 4BCN T9N 43.6667
82 5LMK 6ZK 44.1077
83 5HQ0 LZ9 44.3709
84 2VN9 GVD 45.1827
85 2VN9 GVD 45.1827
86 2ZV2 609 45.302
87 2F57 23D 45.3376
88 6HK4 G8E 45.6592
89 4NM5 ADP 45.9807
90 4NM5 ADP 45.9807
91 2JLD AG1 45.9807
92 1PHK ATP 48.3221
93 4L9I 8PR 48.8746
94 4L9I 8PR 48.8746
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