Receptor
PDB id Resolution Class Description Source Keywords
4oq3 2.3 Å EC: 6.3.2.- TETRA-SUBSTITUTED IMIDAZOLES AS A NEW CLASS OF INHIBITORS OF MDM2 INTERACTION HOMO SAPIENS PPI WITH P53 INHIBITOR COMPLEX LIGASE-LIGASE INHIBITOR COM
Ref.: TETRA-SUBSTITUTED IMIDAZOLES AS A NEW CLASS OF INHI THE P53-MDM2 INTERACTION. BIOORG.MED.CHEM.LETT. V. 24 2110 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2V8 B:201;
A:201;
C:201;
D:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.008 uM
437.318 C24 H18 Cl2 N2 O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OAS 1.7 Å EC: 6.3.2.- CO-CRYSTAL STRUCTURE OF MDM2 (17-111) IN COMPLEX WITH COMPOU HOMO SAPIENS MDM2. 53 PROTEIN-PROTEIN INTERACTION INHIBITOR LIGASE-LIGINHIBITOR COMPLEX
Ref.: DISCOVERY OF AMG 232, A POTENT, SELECTIVE, AND ORAL BIOAVAILABLE MDM2-P53 INHIBITOR IN CLINICAL DEVELOP J.MED.CHEM. V. 57 1454 2014
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 3JZK ic50 = 1.23 uM YIN C24 H16 Br2 N4 O c1ccc2c(c1....
2 4JV7 ic50 = 1 uM 1MN C24 H21 Br2 N O2 CN1[C@@H](....
3 4JVR ic50 = 9.4 nM 1MT C25 H29 Cl2 F N4 O2 CC(C)(C)C[....
4 5LN2 ic50 = 0.13 nM 6ZT C32 H34 Cl2 N4 O3 Cc1cc(ccc1....
5 4ZFI Kd = 0.5 uM 4NJ C27 H21 Cl3 N2 O2 CN1C(=O)C(....
6 4ZYF Ki = 1.3 nM 4T4 C38 H47 Cl N4 O4 CC(C)Oc1cc....
7 4DIJ ic50 = 0.03 uM BLF C31 H29 Cl2 N5 O2 c1ccc(cc1)....
8 4ZYI ic50 = 0.008 uM 4TH C33 H34 Cl N3 O3 CC[C@@H](C....
9 5HMH ic50 = 0.007 uM 62R C35 H38 F6 N4 O6 S CCC[C@@H]1....
10 4OAS Kd = 0.045 nM 2SW C28 H35 Cl2 N O5 S CC[C@@H](C....
11 4ERF ic50 = 1.1 nM 0R3 C25 H29 Cl2 N O4 CC[C@@H]([....
12 4ZYC ic50 = 0.38 uM 4SS C28 H28 Cl N5 O4 CCOc1cc2c(....
13 4OCC ic50 = 2 nM 2TZ C26 H31 Cl2 N O6 S CC[C@@H](C....
14 3LBL Ki = 36 nM MI6 C29 H35 Cl2 F N4 O3 CC(C)(C)C[....
15 4MDN Ki = 0.6 uM Y30 C30 H29 Cl2 N3 O5 CC(C)(C)NC....
16 5HMI ic50 = 0.015 uM 62T C33 H36 F6 N4 O5 S CCC[C@@H]1....
17 4MDQ Ki = 1.2 uM 28W C24 H28 Cl N5 O5 CC(C)C[C@@....
18 4HG7 ic50 = 90 nM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
19 3W69 ic50 = 8.3 nM LTZ C36 H43 Cl2 N5 O3 S CC[C@@H]1C....
20 4OQ3 ic50 = 0.008 uM 2V8 C24 H18 Cl2 N2 O2 Cc1cccc(c1....
21 4JV9 ic50 = 1.8 uM 1MO C24 H21 Cl2 N O2 CN1[C@@H](....
22 4QOC ic50 = 0.12 nM 35T C29 H34 Cl2 N2 O5 S C[C@@]1(C[....
23 4OGV ic50 = 9 nM 2U7 C26 H31 Cl2 N O6 S CC[C@@H](C....
24 4ZGK Kd = 3.1 uM 4NX C26 H18 Cl3 N O3 c1cc(ccc1C....
25 4OBA ic50 = 0.4 nM 2TW C27 H31 Cl2 N O6 S CC(C)(C)S(....
26 4JVE ic50 = 0.086 uM 1MQ C28 H24 Cl2 F N O4 C/C=C/[C@H....
27 4JWR ic50 = 0.61 uM 1MY C22 H23 Cl2 N O5 CC[C@@H](C....
28 4ERE ic50 = 4.2 nM 0R2 C27 H31 Cl2 N O5 CC[C@@H](C....
29 4QO4 ic50 = 0.005 uM 35S C31 H32 Cl2 N2 O3 CC[C@@H](c....
70% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 3JZK ic50 = 1.23 uM YIN C24 H16 Br2 N4 O c1ccc2c(c1....
2 4JV7 ic50 = 1 uM 1MN C24 H21 Br2 N O2 CN1[C@@H](....
3 4JVR ic50 = 9.4 nM 1MT C25 H29 Cl2 F N4 O2 CC(C)(C)C[....
4 5LN2 ic50 = 0.13 nM 6ZT C32 H34 Cl2 N4 O3 Cc1cc(ccc1....
5 4ZFI Kd = 0.5 uM 4NJ C27 H21 Cl3 N2 O2 CN1C(=O)C(....
6 4ZYF Ki = 1.3 nM 4T4 C38 H47 Cl N4 O4 CC(C)Oc1cc....
7 4DIJ ic50 = 0.03 uM BLF C31 H29 Cl2 N5 O2 c1ccc(cc1)....
8 4ZYI ic50 = 0.008 uM 4TH C33 H34 Cl N3 O3 CC[C@@H](C....
9 5HMH ic50 = 0.007 uM 62R C35 H38 F6 N4 O6 S CCC[C@@H]1....
10 4OAS Kd = 0.045 nM 2SW C28 H35 Cl2 N O5 S CC[C@@H](C....
11 4ERF ic50 = 1.1 nM 0R3 C25 H29 Cl2 N O4 CC[C@@H]([....
12 4ZYC ic50 = 0.38 uM 4SS C28 H28 Cl N5 O4 CCOc1cc2c(....
13 4OCC ic50 = 2 nM 2TZ C26 H31 Cl2 N O6 S CC[C@@H](C....
14 3LBL Ki = 36 nM MI6 C29 H35 Cl2 F N4 O3 CC(C)(C)C[....
15 4MDN Ki = 0.6 uM Y30 C30 H29 Cl2 N3 O5 CC(C)(C)NC....
16 5HMI ic50 = 0.015 uM 62T C33 H36 F6 N4 O5 S CCC[C@@H]1....
17 4MDQ Ki = 1.2 uM 28W C24 H28 Cl N5 O5 CC(C)C[C@@....
18 4HG7 ic50 = 90 nM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
19 3W69 ic50 = 8.3 nM LTZ C36 H43 Cl2 N5 O3 S CC[C@@H]1C....
20 4OQ3 ic50 = 0.008 uM 2V8 C24 H18 Cl2 N2 O2 Cc1cccc(c1....
21 4JV9 ic50 = 1.8 uM 1MO C24 H21 Cl2 N O2 CN1[C@@H](....
22 4QOC ic50 = 0.12 nM 35T C29 H34 Cl2 N2 O5 S C[C@@]1(C[....
23 4OGV ic50 = 9 nM 2U7 C26 H31 Cl2 N O6 S CC[C@@H](C....
24 4ZGK Kd = 3.1 uM 4NX C26 H18 Cl3 N O3 c1cc(ccc1C....
25 4OBA ic50 = 0.4 nM 2TW C27 H31 Cl2 N O6 S CC(C)(C)S(....
26 4JVE ic50 = 0.086 uM 1MQ C28 H24 Cl2 F N O4 C/C=C/[C@H....
27 4JWR ic50 = 0.61 uM 1MY C22 H23 Cl2 N O5 CC[C@@H](C....
28 4ERE ic50 = 4.2 nM 0R2 C27 H31 Cl2 N O5 CC[C@@H](C....
29 4QO4 ic50 = 0.005 uM 35S C31 H32 Cl2 N2 O3 CC[C@@H](c....
30 4LWU ic50 = 0.005 uM 20U C30 H29 Cl2 F N4 O3 CC(C)(C)C[....
31 4LWV ic50 = 7 nM 20W C29 H29 Cl2 F N4 O4 S CC(C)(C)C[....
32 4J74 Kd = 26 uM I18 C16 H14 Cl2 N2 CC1=N[C@H]....
33 4IPF ic50 = 18 nM 1F0 C38 H48 Cl2 N4 O4 S CCOc1cc(cc....
34 4J7D Kd = 20 uM I31 C29 H32 Cl2 N2 O CCOc1cc(cc....
35 4J3E ic50 = 0.088 uM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
36 4JSC ic50 = 56 nM 1OY C27 H31 Cl2 F2 N3 O3 CC(C)(C)C[....
37 4JRG ic50 = 196 nM I09 C27 H33 Cl2 N3 O3 CC(C)(C)C[....
38 4J7E Kd = 14 uM I29 C27 H34 Cl2 N4 O3 S CC1=N[C@@]....
39 4LWT ic50 = 3.9 uM 20Q C22 H22 Cl2 N2 O2 CC(=O)N1CC....
40 5J7F - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
41 4HBM Kd = 8.2 nM 0Y7 C23 H25 Cl2 N O4 CC[C@@H](C....
42 3TU1 Ki = 0.25 uM 07G C23 H21 Cl F2 N3 O4 CC(C)(C)NC....
43 2AXI ic50 = 140 nM PRO PHE GLU 6CW LEU ASP TRP GLU PHE DPR n/a n/a
44 5J7G - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
45 1T4F - ARG PHE MET ASP TYR TRP GLU GLY LEU n/a n/a
46 2GV2 ic50 = 5 nM ACE PHE MET AIB PM3 6CW GLU 1AC LEU n/a n/a
47 5HMK ic50 = 0.04 uM 62Q C35 H38 F6 N4 O5 CCC[C@@H]1....
48 5TRF Ki = 0.88 nM 7HC C29 H34 Cl2 F N3 O3 CC(C)(C)C[....
49 4WT2 Kd = 39 pM 3UD C37 H41 Cl2 F N2 O7 S C[C@@]1(C[....
50 4OGT ic50 = 0.1 nM 2U6 C33 H36 Cl2 N2 O6 S C[C@]1(C(=....
51 1RV1 ic50 = 0.14 uM IMZ C31 H34 Br2 N4 O4 CCOc1cc(cc....
52 4ODF ic50 = 0.1 nM 2U1 C33 H36 Cl2 N2 O6 S C[C@@]1(C(....
53 4ODE ic50 = 0.1 nM 2U0 C33 H37 Cl2 F N2 O5 S2 C[C@@]1(C[....
54 4OGN ic50 = 0.1 nM 2U5 C34 H38 Cl2 N2 O5 S C[C@@]1(C[....
50% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3JZK ic50 = 1.23 uM YIN C24 H16 Br2 N4 O c1ccc2c(c1....
2 4JV7 ic50 = 1 uM 1MN C24 H21 Br2 N O2 CN1[C@@H](....
3 4JVR ic50 = 9.4 nM 1MT C25 H29 Cl2 F N4 O2 CC(C)(C)C[....
4 5LN2 ic50 = 0.13 nM 6ZT C32 H34 Cl2 N4 O3 Cc1cc(ccc1....
5 4ZFI Kd = 0.5 uM 4NJ C27 H21 Cl3 N2 O2 CN1C(=O)C(....
6 4ZYF Ki = 1.3 nM 4T4 C38 H47 Cl N4 O4 CC(C)Oc1cc....
7 4DIJ ic50 = 0.03 uM BLF C31 H29 Cl2 N5 O2 c1ccc(cc1)....
8 4ZYI ic50 = 0.008 uM 4TH C33 H34 Cl N3 O3 CC[C@@H](C....
9 5HMH ic50 = 0.007 uM 62R C35 H38 F6 N4 O6 S CCC[C@@H]1....
10 4OAS Kd = 0.045 nM 2SW C28 H35 Cl2 N O5 S CC[C@@H](C....
11 4ERF ic50 = 1.1 nM 0R3 C25 H29 Cl2 N O4 CC[C@@H]([....
12 4ZYC ic50 = 0.38 uM 4SS C28 H28 Cl N5 O4 CCOc1cc2c(....
13 4OCC ic50 = 2 nM 2TZ C26 H31 Cl2 N O6 S CC[C@@H](C....
14 3LBL Ki = 36 nM MI6 C29 H35 Cl2 F N4 O3 CC(C)(C)C[....
15 4MDN Ki = 0.6 uM Y30 C30 H29 Cl2 N3 O5 CC(C)(C)NC....
16 5HMI ic50 = 0.015 uM 62T C33 H36 F6 N4 O5 S CCC[C@@H]1....
17 4MDQ Ki = 1.2 uM 28W C24 H28 Cl N5 O5 CC(C)C[C@@....
18 4HG7 ic50 = 90 nM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
19 3W69 ic50 = 8.3 nM LTZ C36 H43 Cl2 N5 O3 S CC[C@@H]1C....
20 4OQ3 ic50 = 0.008 uM 2V8 C24 H18 Cl2 N2 O2 Cc1cccc(c1....
21 4JV9 ic50 = 1.8 uM 1MO C24 H21 Cl2 N O2 CN1[C@@H](....
22 4QOC ic50 = 0.12 nM 35T C29 H34 Cl2 N2 O5 S C[C@@]1(C[....
23 4OGV ic50 = 9 nM 2U7 C26 H31 Cl2 N O6 S CC[C@@H](C....
24 4ZGK Kd = 3.1 uM 4NX C26 H18 Cl3 N O3 c1cc(ccc1C....
25 4OBA ic50 = 0.4 nM 2TW C27 H31 Cl2 N O6 S CC(C)(C)S(....
26 4JVE ic50 = 0.086 uM 1MQ C28 H24 Cl2 F N O4 C/C=C/[C@H....
27 4JWR ic50 = 0.61 uM 1MY C22 H23 Cl2 N O5 CC[C@@H](C....
28 4ERE ic50 = 4.2 nM 0R2 C27 H31 Cl2 N O5 CC[C@@H](C....
29 4QO4 ic50 = 0.005 uM 35S C31 H32 Cl2 N2 O3 CC[C@@H](c....
30 4LWU ic50 = 0.005 uM 20U C30 H29 Cl2 F N4 O3 CC(C)(C)C[....
31 4LWV ic50 = 7 nM 20W C29 H29 Cl2 F N4 O4 S CC(C)(C)C[....
32 4J74 Kd = 26 uM I18 C16 H14 Cl2 N2 CC1=N[C@H]....
33 4IPF ic50 = 18 nM 1F0 C38 H48 Cl2 N4 O4 S CCOc1cc(cc....
34 4J7D Kd = 20 uM I31 C29 H32 Cl2 N2 O CCOc1cc(cc....
35 4J3E ic50 = 0.088 uM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
36 4JSC ic50 = 56 nM 1OY C27 H31 Cl2 F2 N3 O3 CC(C)(C)C[....
37 4JRG ic50 = 196 nM I09 C27 H33 Cl2 N3 O3 CC(C)(C)C[....
38 4J7E Kd = 14 uM I29 C27 H34 Cl2 N4 O3 S CC1=N[C@@]....
39 4LWT ic50 = 3.9 uM 20Q C22 H22 Cl2 N2 O2 CC(=O)N1CC....
40 5J7F - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
41 4HBM Kd = 8.2 nM 0Y7 C23 H25 Cl2 N O4 CC[C@@H](C....
42 3TU1 Ki = 0.25 uM 07G C23 H21 Cl F2 N3 O4 CC(C)(C)NC....
43 2AXI ic50 = 140 nM PRO PHE GLU 6CW LEU ASP TRP GLU PHE DPR n/a n/a
44 5J7G - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
45 1T4F - ARG PHE MET ASP TYR TRP GLU GLY LEU n/a n/a
46 3U15 ic50 = 41 nM 03M C20 H14 Cl F2 N3 O2 Cc1c(ccc2c....
47 3FE7 Kd = 75 nM ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 n/a n/a
48 3FEA Kd = 36 nM ACE PHE MET AIB PM3 6CW GLU 1AC LEU NH2 n/a n/a
49 2GV2 ic50 = 5 nM ACE PHE MET AIB PM3 6CW GLU 1AC LEU n/a n/a
50 5HMK ic50 = 0.04 uM 62Q C35 H38 F6 N4 O5 CCC[C@@H]1....
51 5TRF Ki = 0.88 nM 7HC C29 H34 Cl2 F N3 O3 CC(C)(C)C[....
52 4WT2 Kd = 39 pM 3UD C37 H41 Cl2 F N2 O7 S C[C@@]1(C[....
53 4OGT ic50 = 0.1 nM 2U6 C33 H36 Cl2 N2 O6 S C[C@]1(C(=....
54 1RV1 ic50 = 0.14 uM IMZ C31 H34 Br2 N4 O4 CCOc1cc(cc....
55 4ODF ic50 = 0.1 nM 2U1 C33 H36 Cl2 N2 O6 S C[C@@]1(C(....
56 4ODE ic50 = 0.1 nM 2U0 C33 H37 Cl2 F N2 O5 S2 C[C@@]1(C[....
57 4OGN ic50 = 0.1 nM 2U5 C34 H38 Cl2 N2 O5 S C[C@@]1(C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2V8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2V8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OAS; Ligand: 2SW; Similar sites found: 168
This union binding pocket(no: 1) in the query (biounit: 4oas.bio3) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YV5 SVR 0.0001702 0.56374 None
2 1M2Z BOG 0.0001105 0.55564 None
3 1S8G DAO 0.0002322 0.46318 None
4 4JD3 PLM 0.00342 0.45634 None
5 4JD3 COA 0.003126 0.45634 None
6 2AX9 BHM 0.004375 0.44703 None
7 3WYJ H78 0.009611 0.44661 None
8 3VHZ L2P GLC MAN SGA 0.007269 0.43896 None
9 1NF8 BOG 0.00499 0.43892 None
10 2J07 HDF 0.0172 0.42508 None
11 2J07 FAD 0.0172 0.42508 None
12 4EKQ NPO 0.003393 0.42347 None
13 2PX6 DH9 0.003513 0.42063 None
14 3B6C SDN 0.0005133 0.42031 None
15 2V2V V12 0.01744 0.41895 None
16 5V4R MGT 0.01711 0.41747 None
17 2WZV FMN 0.01441 0.41721 None
18 3QKD HI0 0.00887 0.41474 None
19 1GHE ACO 0.008583 0.41386 None
20 4UCC ZKW 0.0111 0.41163 None
21 3KP6 SAL 0.02017 0.4116 None
22 2GJ3 FAD 0.009568 0.41004 None
23 3OGN 3OG 0.004122 0.40746 None
24 2W90 6PG 0.01295 0.40696 None
25 1Y9Q MED 0.01512 0.40605 None
26 2ALG DAO 0.0116 0.40446 None
27 2ALG HP6 0.0116 0.40446 None
28 4PVV HO4 0.03235 0.40271 None
29 4P6X HCY 0.01162 0.40269 None
30 3V49 PK0 0.01661 0.40182 None
31 3C88 ARG ARG GLY CYS NH2 0.0202 0.41913 2.08333
32 5B0W 22B 0.01113 0.41815 2.08333
33 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.007289 0.436 3.125
34 2JFZ 003 0.0165 0.43174 3.125
35 4LAE 1VM 0.01446 0.4297 3.125
36 4LAE NAP 0.01446 0.4297 3.125
37 2JFZ DGL 0.01948 0.42799 3.125
38 5AZC PGT 0.04212 0.41971 3.125
39 4IA6 EIC 0.0003258 0.40787 3.125
40 3WV1 WHH 0.03138 0.40607 3.125
41 3KMZ EQO 0.001402 0.45584 4.16667
42 4O6M C5P 0.003136 0.42503 4.16667
43 4OMJ 2TX 0.009627 0.42243 4.16667
44 3SCM LGN 0.02358 0.42096 4.16667
45 4N70 2HX 0.02692 0.41278 4.16667
46 1RX0 2MC 0.01227 0.40953 4.16667
47 2J1P GRG 0.0109 0.40738 4.16667
48 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.02949 0.40181 4.16667
49 2Q2Y ADP 0.001365 0.49751 5.20833
50 2Q2Y MKR 0.001365 0.49751 5.20833
51 4MNS 2AX 0.000686 0.49439 5.20833
52 2QHD DAO 0.001576 0.47705 5.20833
53 1NHZ 486 0.0007578 0.46152 5.20833
54 1DMH LIO 0.00648 0.43954 5.20833
55 5B4B LP5 0.007978 0.42261 5.20833
56 5DHU 5A8 0.02718 0.41911 5.20833
57 4MKF AP5 0.02373 0.4104 5.20833
58 3NRR D16 0.03651 0.40677 5.20833
59 3NRR NAP 0.03376 0.4053 5.20833
60 5E7V M7E 0.01875 0.40471 5.20833
61 2HZL PYR 0.02353 0.40154 5.20833
62 5LGA 6VH 0.02856 0.40147 5.20833
63 4F4S EFO 0.01585 0.40483 5.26316
64 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.001111 0.48034 6.25
65 2I0G I0G 0.001867 0.47421 6.25
66 4ZOM 4Q3 0.005827 0.46236 6.25
67 5IXK 6EW 0.002209 0.45219 6.25
68 2Z7I 742 0.01232 0.44282 6.25
69 1EWF PC1 0.01243 0.42444 6.25
70 2P1C GG3 0.007813 0.42305 6.25
71 2QJY SMA 0.008542 0.41701 6.25
72 2FDW D3G 0.009159 0.41205 6.25
73 1ZIN AP5 0.02421 0.40903 6.25
74 4DXJ IPE 0.01816 0.40781 6.25
75 4DXJ 0M9 0.01617 0.40781 6.25
76 3CIP ATP 0.03496 0.40453 6.25
77 4KCF AKM 0.01398 0.40387 6.25
78 3TDC 0EU 0.001266 0.4564 7.29167
79 5KAU RHQ 0.001835 0.43778 7.29167
80 3QCQ 3Q0 0.02129 0.43719 7.29167
81 3EWK FAD 0.00331 0.42601 7.29167
82 1M13 HYF 0.007702 0.42592 7.29167
83 3L9R L9Q 0.009011 0.425 7.29167
84 4RW3 SHV 0.01681 0.42071 7.29167
85 3L9R L9R 0.01149 0.41983 7.29167
86 3KXC PLM 0.008161 0.41645 7.29167
87 4RC8 STE 0.009353 0.4105 7.29167
88 5F1X ATP 0.01825 0.40651 7.29167
89 2WPX ACO 0.008849 0.40635 7.29167
90 3VRV YSD 0.03943 0.40505 7.29167
91 3F3E LEU 0.02822 0.40474 7.29167
92 4USF 6UI 0.01579 0.40138 7.29167
93 2CB8 MYA 0.02026 0.4029 8.04598
94 3KDU NKS 0.0004176 0.50529 8.33333
95 1H9G COA MYR 0.0008414 0.46639 8.33333
96 2BJ4 OHT 0.0004975 0.46598 8.33333
97 3G5N PB2 0.008366 0.45688 8.33333
98 3SP6 IL2 0.0007903 0.45458 8.33333
99 3FEI CTM 0.001185 0.45428 8.33333
100 4ZBR DIF 0.003338 0.4448 8.33333
101 4ZBR NPS 0.003268 0.44396 8.33333
102 4QWT ACD 0.004153 0.43189 8.33333
103 2EV1 OLA 0.004212 0.42672 8.33333
104 2NPA MMB 0.0007503 0.40863 8.33333
105 4CS4 ANP 0.02397 0.40828 8.33333
106 4CS4 AXZ 0.03064 0.40828 8.33333
107 1RE9 DSO 0.0156 0.40456 8.33333
108 1JQ9 PHE LEU SER TYR LYS 0.0002946 0.49596 9.375
109 3T6E UQ9 0.01881 0.41252 9.375
110 5K52 OCD 0.01288 0.40233 9.375
111 4XSU UDP 0.01805 0.40153 9.375
112 5DXI TRE 0.01027 0.40147 9.375
113 5IR4 ZPE 0.01596 0.42087 10.4167
114 2E2R 2OH 0.001484 0.46448 11.4583
115 4OIV XX9 0.002228 0.46051 11.4583
116 5L2J 70E 0.008286 0.45125 11.4583
117 1DKF BMS 0.001315 0.45034 11.4583
118 5L2J 6UL 0.008912 0.44832 11.4583
119 1BUC CAA 0.003816 0.43205 11.4583
120 3DCT 064 0.005168 0.42584 11.4583
121 3BEJ MUF 0.009309 0.4106 11.4583
122 1TV5 N8E 0.001217 0.47491 12.5
123 4I67 G G G RPC 0.00242 0.43504 12.5
124 3LDW ZOL 0.008272 0.42441 12.5
125 1IID NHM 0.02492 0.40933 12.5
126 3P0K FAD 0.01064 0.40787 12.5
127 2WOR 2AN 0.0004084 0.40235 12.5
128 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.006698 0.43979 13.5417
129 5TWO 7MV 0.00202 0.43787 13.5417
130 3G9E RO7 0.004928 0.43781 13.5417
131 2PRG BRL 0.002039 0.43357 13.5417
132 5LIA 6XN 0.01959 0.43161 13.5417
133 3QCP FAD 0.005253 0.42704 13.5417
134 2J8C SPO 0.02482 0.42559 13.5417
135 2HFP NSI 0.007064 0.41785 13.5417
136 4DV8 0LX 0.01842 0.41088 13.5417
137 4ORM ORO 0.009091 0.44787 14.5833
138 4ORM 2V6 0.009091 0.44787 14.5833
139 4ORM FMN 0.009091 0.44787 14.5833
140 4YSX E23 0.0004278 0.42647 14.5833
141 3AHQ FAD 0.007489 0.41502 14.5833
142 1QF9 ALF 0.01912 0.41114 14.5833
143 1QF9 ADP 0.01912 0.41114 14.5833
144 1QF9 C5P 0.01912 0.41114 14.5833
145 1LNX URI 0.003171 0.44418 15.625
146 5G41 AP5 0.02395 0.41372 15.625
147 1YKI NFZ 0.01864 0.41063 15.625
148 1YKI FMN 0.01841 0.40751 15.625
149 4X6F 3XU 0.03528 0.40081 15.625
150 1FM9 570 0.002197 0.45093 16.6667
151 1RDT 570 0.002416 0.44143 16.6667
152 3H0A D30 0.005577 0.42728 16.6667
153 3LN0 52B 0.02501 0.41673 16.6667
154 5K53 STE 0.007169 0.41243 16.6667
155 4OYA 1VE 0.02343 0.4257 17.7083
156 3DST GRG 0.02152 0.43338 18.75
157 5LXT 7AK 0.01052 0.45465 19.7917
158 5LXT GDP 0.01509 0.44717 19.7917
159 3E2M E2M 0.01976 0.42493 21.875
160 5AAV GW5 0.0004272 0.51045 22.9167
161 2QE4 JJ3 0.0213 0.42107 22.9167
162 4HIA FMN 0.02361 0.40556 23.9583
163 4OAR 2S0 0.0001534 0.48957 26.0417
164 1SR7 MOF 0.0009221 0.47053 26.0417
165 4C2X NHW 0.02991 0.40534 26.0417
166 1USF FMN 0.01247 0.41195 27.0833
167 3UR0 SVR 0.007475 0.41977 33.3333
168 5EW9 5VC 0.02292 0.44125 36.4583
Pocket No.: 2; Query (leader) PDB : 4OAS; Ligand: 2SW; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 4oas.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZLR X0B 0.00199 0.44813 None
2 2ZFZ ARG 0.02444 0.40645 None
3 3G08 FEE 0.02974 0.40603 None
4 3WHB DCC 0.01707 0.40278 None
5 4LY9 1YY 0.01164 0.42351 3.125
6 4LY9 S6P 0.02964 0.40241 3.125
7 5BVE 4VG 0.02476 0.4133 5.20833
8 5F2T PLM 0.006204 0.40958 6.25
9 2P54 735 0.005615 0.41449 8.33333
10 1HN4 MJI 0.02953 0.41259 8.33333
11 3QUZ QUV 0.03535 0.40094 10.4167
12 3RUU 37G 0.007465 0.41184 11.4583
13 1MO9 KPC 0.03927 0.41368 13.5417
14 3FUR Z12 0.01727 0.41205 13.5417
15 2J8C U10 0.03477 0.40905 13.5417
16 4ZE0 VOR 0.01107 0.40675 14.5833
17 2B96 ANN 0.007966 0.40135 16.6667
Pocket No.: 3; Query (leader) PDB : 4OAS; Ligand: 2SW; Similar sites found: 15
This union binding pocket(no: 3) in the query (biounit: 4oas.bio1) has 54 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XMF HSM 0.001217 0.4946 None
2 2J5V PCA 0.0203 0.41466 None
3 1GEG GLC 0.007454 0.41423 None
4 3IX9 MTX 0.01752 0.41096 None
5 2V0U FMN 0.01242 0.40446 None
6 3IA4 MTX 0.01699 0.40802 4.16667
7 2FN8 RIP 0.02168 0.41996 6.25
8 5AHS COA 0.01656 0.40855 6.25
9 1K7L 544 0.004641 0.40802 8.33333
10 5FJJ MAN 0.000254 0.51968 9.375
11 5LX9 OLB 0.02347 0.40119 11.4583
12 3T50 FMN 0.008291 0.41244 19.5312
13 3EZ2 ADP 0.03813 0.40115 20.8333
14 1TUK PGM 0.01576 0.41711 26.8657
15 2G30 ALA ALA PHE 0.003621 0.42415 33.3333
Feedback