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Receptor
PDB id Resolution Class Description Source Keywords
4mdq 2.12 Å EC: 6.3.2.- STRUCTURE OF A NOVEL SUBMICROMOLAR MDM2 INHIBITOR HOMO SAPIENS MDM2 P53 CANCER SMALL MOLECULE LIGASE-LIGASE INHIBITOR C
Ref.: TRANSIENT PROTEIN STATES IN DESIGNING INHIBITORS OF MDM2-P53 INTERACTION. STRUCTURE V. 21 2143 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
28W A:202;
A:201;
Valid;
Valid;
none;
none;
Ki = 1.2 uM
501.963 C24 H28 Cl N5 O5 CC(C)...
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 (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 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 5OC8 - 9QW C26 H24 Cl2 N6 O4 CC(C)n1c2c....
17 6I3S - H28 C23 H18 Cl2 F N3 O2 c1cc(c(c(c....
18 5HMI ic50 = 0.015 uM 62T C33 H36 F6 N4 O5 S CCC[C@@H]1....
19 4MDQ Ki = 1.2 uM 28W C24 H28 Cl N5 O5 CC(C)C[C@@....
20 4HG7 ic50 = 90 nM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
21 3W69 ic50 = 8.3 nM LTZ C36 H43 Cl2 N5 O3 S CC[C@@H]1C....
22 4OQ3 ic50 = 0.008 uM 2V8 C24 H18 Cl2 N2 O2 Cc1cccc(c1....
23 4JV9 ic50 = 1.8 uM 1MO C24 H21 Cl2 N O2 CN1[C@@H](....
24 4QOC ic50 = 0.12 nM 35T C29 H34 Cl2 N2 O5 S C[C@@]1(C[....
25 4OGV ic50 = 9 nM 2U7 C26 H31 Cl2 N O6 S CC[C@@H](C....
26 4ZGK Kd = 3.1 uM 4NX C26 H18 Cl3 N O3 c1cc(ccc1C....
27 4OBA ic50 = 0.4 nM 2TW C27 H31 Cl2 N O6 S CC(C)(C)S(....
28 4JVE ic50 = 0.086 uM 1MQ C28 H24 Cl2 F N O4 C/C=C/[C@H....
29 4JWR ic50 = 0.61 uM 1MY C22 H23 Cl2 N O5 CC[C@@H](C....
30 6GGN ic50 = 0.08 nM EYH C28 H27 Cl2 N5 O3 Cc1ccc(cc1....
31 4ERE ic50 = 4.2 nM 0R2 C27 H31 Cl2 N O5 CC[C@@H](C....
32 4QO4 ic50 = 0.005 uM 35S C31 H32 Cl2 N2 O3 CC[C@@H](c....
70% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 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 5OC8 - 9QW C26 H24 Cl2 N6 O4 CC(C)n1c2c....
17 6I3S - H28 C23 H18 Cl2 F N3 O2 c1cc(c(c(c....
18 5HMI ic50 = 0.015 uM 62T C33 H36 F6 N4 O5 S CCC[C@@H]1....
19 4MDQ Ki = 1.2 uM 28W C24 H28 Cl N5 O5 CC(C)C[C@@....
20 4HG7 ic50 = 90 nM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
21 3W69 ic50 = 8.3 nM LTZ C36 H43 Cl2 N5 O3 S CC[C@@H]1C....
22 4OQ3 ic50 = 0.008 uM 2V8 C24 H18 Cl2 N2 O2 Cc1cccc(c1....
23 4JV9 ic50 = 1.8 uM 1MO C24 H21 Cl2 N O2 CN1[C@@H](....
24 4QOC ic50 = 0.12 nM 35T C29 H34 Cl2 N2 O5 S C[C@@]1(C[....
25 4OGV ic50 = 9 nM 2U7 C26 H31 Cl2 N O6 S CC[C@@H](C....
26 4ZGK Kd = 3.1 uM 4NX C26 H18 Cl3 N O3 c1cc(ccc1C....
27 4OBA ic50 = 0.4 nM 2TW C27 H31 Cl2 N O6 S CC(C)(C)S(....
28 4JVE ic50 = 0.086 uM 1MQ C28 H24 Cl2 F N O4 C/C=C/[C@H....
29 4JWR ic50 = 0.61 uM 1MY C22 H23 Cl2 N O5 CC[C@@H](C....
30 6GGN ic50 = 0.08 nM EYH C28 H27 Cl2 N5 O3 Cc1ccc(cc1....
31 4ERE ic50 = 4.2 nM 0R2 C27 H31 Cl2 N O5 CC[C@@H](C....
32 4QO4 ic50 = 0.005 uM 35S C31 H32 Cl2 N2 O3 CC[C@@H](c....
33 4LWU ic50 = 0.005 uM 20U C30 H29 Cl2 F N4 O3 CC(C)(C)C[....
34 4LWV ic50 = 7 nM 20W C29 H29 Cl2 F N4 O4 S CC(C)(C)C[....
35 4J74 Kd = 26 uM I18 C16 H14 Cl2 N2 CC1=N[C@H]....
36 4IPF ic50 = 18 nM 1F0 C38 H48 Cl2 N4 O4 S CCOc1cc(cc....
37 4J7D Kd = 20 uM I31 C29 H32 Cl2 N2 O CCOc1cc(cc....
38 4J3E ic50 = 0.088 uM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
39 4JSC ic50 = 56 nM 1OY C27 H31 Cl2 F2 N3 O3 CC(C)(C)C[....
40 4JRG ic50 = 196 nM I09 C27 H33 Cl2 N3 O3 CC(C)(C)C[....
41 4J7E Kd = 14 uM I29 C27 H34 Cl2 N4 O3 S CC1=N[C@@]....
42 4LWT ic50 = 3.9 uM 20Q C22 H22 Cl2 N2 O2 CC(=O)N1CC....
43 5J7F - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
44 4HBM Kd = 8.2 nM 0Y7 C23 H25 Cl2 N O4 CC[C@@H](C....
45 3TU1 Ki = 0.25 uM 07G C23 H21 Cl F2 N3 O4 CC(C)(C)NC....
46 2AXI ic50 = 140 nM PRO PHE GLU 6CW LEU ASP TRP GLU PHE DPR n/a n/a
47 5J7G - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
48 1T4F - ARG PHE MET ASP TYR TRP GLU GLY LEU 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[....
50% Homology Family (60)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 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 5OC8 - 9QW C26 H24 Cl2 N6 O4 CC(C)n1c2c....
17 6I3S - H28 C23 H18 Cl2 F N3 O2 c1cc(c(c(c....
18 5HMI ic50 = 0.015 uM 62T C33 H36 F6 N4 O5 S CCC[C@@H]1....
19 4MDQ Ki = 1.2 uM 28W C24 H28 Cl N5 O5 CC(C)C[C@@....
20 4HG7 ic50 = 90 nM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
21 3W69 ic50 = 8.3 nM LTZ C36 H43 Cl2 N5 O3 S CC[C@@H]1C....
22 4OQ3 ic50 = 0.008 uM 2V8 C24 H18 Cl2 N2 O2 Cc1cccc(c1....
23 4JV9 ic50 = 1.8 uM 1MO C24 H21 Cl2 N O2 CN1[C@@H](....
24 4QOC ic50 = 0.12 nM 35T C29 H34 Cl2 N2 O5 S C[C@@]1(C[....
25 4OGV ic50 = 9 nM 2U7 C26 H31 Cl2 N O6 S CC[C@@H](C....
26 4ZGK Kd = 3.1 uM 4NX C26 H18 Cl3 N O3 c1cc(ccc1C....
27 4OBA ic50 = 0.4 nM 2TW C27 H31 Cl2 N O6 S CC(C)(C)S(....
28 4JVE ic50 = 0.086 uM 1MQ C28 H24 Cl2 F N O4 C/C=C/[C@H....
29 4JWR ic50 = 0.61 uM 1MY C22 H23 Cl2 N O5 CC[C@@H](C....
30 6GGN ic50 = 0.08 nM EYH C28 H27 Cl2 N5 O3 Cc1ccc(cc1....
31 4ERE ic50 = 4.2 nM 0R2 C27 H31 Cl2 N O5 CC[C@@H](C....
32 4QO4 ic50 = 0.005 uM 35S C31 H32 Cl2 N2 O3 CC[C@@H](c....
33 4LWU ic50 = 0.005 uM 20U C30 H29 Cl2 F N4 O3 CC(C)(C)C[....
34 4LWV ic50 = 7 nM 20W C29 H29 Cl2 F N4 O4 S CC(C)(C)C[....
35 4J74 Kd = 26 uM I18 C16 H14 Cl2 N2 CC1=N[C@H]....
36 4IPF ic50 = 18 nM 1F0 C38 H48 Cl2 N4 O4 S CCOc1cc(cc....
37 4J7D Kd = 20 uM I31 C29 H32 Cl2 N2 O CCOc1cc(cc....
38 4J3E ic50 = 0.088 uM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
39 4JSC ic50 = 56 nM 1OY C27 H31 Cl2 F2 N3 O3 CC(C)(C)C[....
40 4JRG ic50 = 196 nM I09 C27 H33 Cl2 N3 O3 CC(C)(C)C[....
41 4J7E Kd = 14 uM I29 C27 H34 Cl2 N4 O3 S CC1=N[C@@]....
42 4LWT ic50 = 3.9 uM 20Q C22 H22 Cl2 N2 O2 CC(=O)N1CC....
43 5J7F - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
44 4HBM Kd = 8.2 nM 0Y7 C23 H25 Cl2 N O4 CC[C@@H](C....
45 3TU1 Ki = 0.25 uM 07G C23 H21 Cl F2 N3 O4 CC(C)(C)NC....
46 2AXI ic50 = 140 nM PRO PHE GLU 6CW LEU ASP TRP GLU PHE DPR n/a n/a
47 5J7G - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
48 1T4F - ARG PHE MET ASP TYR TRP GLU GLY LEU n/a n/a
49 3U15 ic50 = 41 nM 03M C20 H14 Cl F2 N3 O2 Cc1c(ccc2c....
50 3FE7 Kd = 75 nM ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 n/a n/a
51 3FEA Kd = 36 nM ACE PHE MET AIB PM3 6CW GLU 1AC LEU NH2 n/a n/a
52 2GV2 ic50 = 5 nM ACE PHE MET AIB PM3 6CW GLU 1AC LEU n/a n/a
53 5HMK ic50 = 0.04 uM 62Q C35 H38 F6 N4 O5 CCC[C@@H]1....
54 5TRF Ki = 0.88 nM 7HC C29 H34 Cl2 F N3 O3 CC(C)(C)C[....
55 4WT2 Kd = 39 pM 3UD C37 H41 Cl2 F N2 O7 S C[C@@]1(C[....
56 4OGT ic50 = 0.1 nM 2U6 C33 H36 Cl2 N2 O6 S C[C@]1(C(=....
57 1RV1 ic50 = 0.14 uM IMZ C31 H34 Br2 N4 O4 CCOc1cc(cc....
58 4ODF ic50 = 0.1 nM 2U1 C33 H36 Cl2 N2 O6 S C[C@@]1(C(....
59 4ODE ic50 = 0.1 nM 2U0 C33 H37 Cl2 F N2 O5 S2 C[C@@]1(C[....
60 4OGN ic50 = 0.1 nM 2U5 C34 H38 Cl2 N2 O5 S C[C@@]1(C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 28W; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 28W 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 with APoc: 337
This union binding pocket(no: 1) in the query (biounit: 4oas.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4O4Z N2O None
2 1M2Z BOG None
3 4YV5 SVR None
4 4V1F BQ1 None
5 3GZ9 D32 None
6 3B6C SDN None
7 1S8G DAO None
8 3ZLR X0B None
9 1UO4 PIH None
10 4JD3 COA None
11 4JD3 PLM None
12 4WG0 CHD None
13 1TMX HGX None
14 2AX9 BHM None
15 2BHW NEX None
16 5BQI 4UL None
17 5BQI GSH None
18 1UO5 PIH None
19 1NF8 BOG None
20 6DIO CIT None
21 3VHZ L2P GLC MAN SGA None
22 3KPE TM3 None
23 4DE2 DN3 None
24 1UUO BRF None
25 1JQI CAA None
26 1UUO FMN None
27 1UUO ORO None
28 3W54 RNB None
29 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO None
30 6MPT C30 None
31 2J07 HDF None
32 2J07 FAD None
33 1MID LAP None
34 4EKQ NPO None
35 5WZU 7W3 None
36 1ZEI CRS None
37 2ZFZ ARG None
38 2V2V V12 None
39 2VBQ BSJ None
40 5V4R MGT None
41 2WZV FMN None
42 3OGN 3OG None
43 5UGW GSH None
44 5Y02 HBX None
45 5EEH P9P None
46 3QKD HI0 None
47 1GHE ACO None
48 3WHB DCC None
49 2JBZ COA None
50 4UCC ZKW None
51 3KP6 SAL None
52 2PX6 DH9 None
53 2GJ3 FAD None
54 3AQT RCO None
55 3GWL FAD None
56 1SBR VIB None
57 4NPT 017 None
58 5MT9 ARG None
59 1Y9Q MED None
60 2ALG DAO None
61 2ALG HP6 None
62 6CGZ HL6 None
63 4PVV HO4 None
64 4P6X HCY None
65 3N7H DE3 None
66 4XU6 TDA None
67 3V49 PK0 None
68 1M2Z DEX None
69 5MT9 SRO None
70 4E2J MOF None
71 5CHR 4NC 2.08333
72 5B0W 22B 2.08333
73 1NU4 MLA 3.125
74 4IA6 EIC 3.125
75 1PZO CBT 3.125
76 1I0B PEL 3.125
77 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 3.125
78 2YLD CMO 3.125
79 2JFZ 003 3.125
80 4LAE NAP 3.125
81 4LAE 1VM 3.125
82 2JFZ DGL 3.125
83 3E85 BSU 3.125
84 1E4I NFG 3.125
85 6BMS POV 3.125
86 5AZC PGT 3.125
87 4LY9 1YY 3.125
88 4LY9 S6P 3.125
89 2YPO PHE 3.125
90 5OLZ T4E 3.125
91 3SQP 3J8 3.125
92 4UMJ BFQ 3.125
93 5YZC 95C 3.125
94 3GE7 AFQ 3.125
95 3SFI 3SF 3.125
96 5C1M OLC 4.16667
97 3KMZ EQO 4.16667
98 4O6M C5P 4.16667
99 4OMJ 2TX 4.16667
100 3SCM LGN 4.16667
101 1Q7E MET 4.16667
102 4N70 2HX 4.16667
103 2R5A MLZ 4.16667
104 1RX0 2MC 4.16667
105 2V57 PRL 4.16667
106 2J1P GRG 4.16667
107 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 4.16667
108 2GWH PCI 5.20833
109 2Q2Y ADP 5.20833
110 2Q2Y MKR 5.20833
111 4MNS 2AX 5.20833
112 2QHD DAO 5.20833
113 1DMH LIO 5.20833
114 6F6E PLM 5.20833
115 5B4B LP5 5.20833
116 5DHU 5A8 5.20833
117 5UC1 486 5.20833
118 1NC2 DOE 5.20833
119 4MKF AP5 5.20833
120 3NRR D16 5.20833
121 3NRR NAP 5.20833
122 5E7V M7E 5.20833
123 2HZL PYR 5.20833
124 5LGA 6VH 5.20833
125 1NHZ 486 5.20833
126 4F4S EFO 5.26316
127 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.25
128 6BR8 6OU 6.25
129 2I0G I0G 6.25
130 5NTP 98E 6.25
131 5IXK 6EW 6.25
132 1R6N 434 6.25
133 2Z7I 742 6.25
134 1GNI OLA 6.25
135 5W8Q BU4 6.25
136 5NM7 GLY 6.25
137 1EWF PC1 6.25
138 2P1C GG3 6.25
139 5EK3 5PK 6.25
140 3BP1 GUN 6.25
141 6BR8 PGV 6.25
142 3OA2 NAD 6.25
143 2QJY SMA 6.25
144 2FDW D3G 6.25
145 4UBS DIF 6.25
146 6BR9 PGV 6.25
147 1ZIN AP5 6.25
148 5F2T PLM 6.25
149 4DXJ IPE 6.25
150 4DXJ 0M9 6.25
151 4INI AMP 6.25
152 4KCF AKM 6.25
153 1G8K MGD 6.25
154 6ESN BWE 6.25
155 3CEV ARG 6.25
156 1HBK COA 6.74157
157 2HHP FLC 7.29167
158 3TDC 0EU 7.29167
159 4L1F COS 7.29167
160 3EWK FAD 7.29167
161 1M13 HYF 7.29167
162 3L9R L9Q 7.29167
163 3RWP ABQ 7.29167
164 4RW3 SHV 7.29167
165 3L9R L9R 7.29167
166 5ANU 58T 7.29167
167 3KXC PLM 7.29167
168 3ROE THM 7.29167
169 5EXW 7DT 7.29167
170 4RC8 STE 7.29167
171 2WPX ACO 7.29167
172 3VRV YSD 7.29167
173 3F3E LEU 7.29167
174 2JHP GUN 7.29167
175 4USF 6UI 7.29167
176 1XZ3 ICF 7.29167
177 2CB8 MYA 8.04598
178 3KDU NKS 8.33333
179 1H9G COA MYR 8.33333
180 3G5N PB2 8.33333
181 3SP6 IL2 8.33333
182 3FEI CTM 8.33333
183 1K7L 544 8.33333
184 4ZBR DIF 8.33333
185 4ZBR NPS 8.33333
186 3HP9 CF1 8.33333
187 4JX1 CAH 8.33333
188 4QWT ACD 8.33333
189 2P54 735 8.33333
190 5W7D PX8 8.33333
191 2EV1 OLA 8.33333
192 2BJ4 OHT 8.33333
193 3QLM PLM 8.33333
194 6FMC DUE 8.33333
195 3BJE URA 8.33333
196 2NPA MMB 8.33333
197 4CA5 3EF 8.33333
198 4BKS X6C 8.33333
199 1RE9 DSO 8.33333
200 2JJK R15 8.33333
201 1JQ9 PHE LEU SER TYR LYS 9.375
202 1FX8 BOG 9.375
203 4YDQ HFG 9.375
204 4YDQ ANP 9.375
205 2AK3 AMP 9.375
206 4PGK Y69 9.375
207 3T6E UQ9 9.375
208 5K52 OCD 9.375
209 5EE7 5MV 9.375
210 4XSU UDP 9.375
211 5DXI TRE 9.375
212 3QUZ QUV 10.4167
213 6BVM EBV 10.4167
214 6BVK EAV 10.4167
215 4URX FK1 10.4167
216 6BVJ EAS 10.4167
217 6BA2 7KM 10.4167
218 2P4Y C03 10.4167
219 6BVI EC4 10.4167
220 3N1S 5GP 10.4167
221 3RUG DB6 10.4167
222 6BVL EBY 10.4167
223 2E2R 2OH 11.4583
224 4OIV XX9 11.4583
225 3OKI OKI 11.4583
226 5LX9 OLB 11.4583
227 1DKF BMS 11.4583
228 5LWY OLB 11.4583
229 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 11.4583
230 1BUC CAA 11.4583
231 3RUU 37G 11.4583
232 3NB0 G6P 11.4583
233 3LLI FAD 11.4583
234 5WL1 D3D 11.4583
235 5WL1 CUY 11.4583
236 3DCT 064 11.4583
237 4LA7 A1O 11.4583
238 4WVO 3UZ 11.4583
239 3O9Z NAD 11.4583
240 3O9Z AKG 11.4583
241 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 11.4583
242 3BEJ MUF 11.4583
243 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 11.4583
244 5C9J DAO 11.4583
245 6EHH 2GE 11.4583
246 5OSW DIU 11.4583
247 4OGQ 7PH 11.7647
248 4OGQ UMQ 11.7647
249 4OGQ SQD 11.7647
250 4OGQ 1O2 11.7647
251 4OGQ 2WM 11.7647
252 2WOR 2AN 12.5
253 1TV5 N8E 12.5
254 5OCA 9QZ 12.5
255 2XSU PIE 12.5
256 3LDW ZOL 12.5
257 4I67 G G G RPC 12.5
258 1IID NHM 12.5
259 3P0K FAD 12.5
260 5AK0 8V1 12.5
261 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 13.5417
262 5TWO 7MV 13.5417
263 3G9E RO7 13.5417
264 4G86 BNT 13.5417
265 2PRG BRL 13.5417
266 1DTL BEP 13.5417
267 3QCP FAD 13.5417
268 1UHK CZN 13.5417
269 2J8C U10 13.5417
270 2J8C SPO 13.5417
271 5LIA 6XN 13.5417
272 2HFP NSI 13.5417
273 5N1P 8GK 13.5417
274 4DV8 0LX 13.5417
275 6C0B PAM 13.5417
276 5NC9 8SZ 13.5417
277 5HTX ADP 13.5417
278 5Z84 CHD 13.6986
279 5ZCO CHD 13.6986
280 5ZCO TGL 13.6986
281 5W97 CHD 13.6986
282 4YSX E23 14.5833
283 4ORM 2V6 14.5833
284 4ORM ORO 14.5833
285 4ORM FMN 14.5833
286 3AHQ FAD 14.5833
287 1QF9 ADP 14.5833
288 1QF9 C5P 14.5833
289 1QF9 ALF 14.5833
290 2RH1 CLR 14.5833
291 2Z77 NCA 14.5833
292 3CXH SMA 14.5833
293 3AL3 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 14.5833
294 6GSG RCO 15.625
295 4F06 PHB 15.625
296 5HZX 2GE 15.625
297 1LNX URI 15.625
298 5G41 AP5 15.625
299 4ELG 52I 15.625
300 1YKI NFZ 15.625
301 4ELG 52J 15.625
302 1YKI FMN 15.625
303 1T0S BML 15.625
304 4X6F 3XU 15.625
305 1FM9 570 16.6667
306 1RDT 570 16.6667
307 3H0A D30 16.6667
308 5O42 9JW 16.6667
309 5O42 BGC 16.6667
310 5O42 NAD 16.6667
311 3LN0 52B 16.6667
312 5K53 STE 16.6667
313 4MRP GSH 16.6667
314 4OYA 1VE 17.7083
315 3X01 AMP 19.7917
316 5LXT GDP 19.7917
317 5LXT 7AK 19.7917
318 5M36 9SZ 20.8333
319 6EJI UD2 20.8333
320 3E2M E2M 21.875
321 1IYK MYA 21.875
322 5AAV GW5 22.9167
323 2QE4 JJ3 22.9167
324 4TV1 36M 22.9167
325 4MG9 27K 22.9167
326 5J6A P46 22.9167
327 4MGA 27L 22.9167
328 4OAR 2S0 26.0417
329 1SR7 MOF 26.0417
330 4C2X NHW 26.0417
331 1USF FMN 27.0833
332 6CB2 OLC 28.125
333 4LPG 1MV 30.2083
334 5KD8 TNR 30.2083
335 3UR0 SVR 33.3333
336 2BCG GER 34.375
337 5EW9 5VC 36.4583
Pocket No.: 2; Query (leader) PDB : 4OAS; Ligand: 2SW; Similar sites found with APoc: 35
This union binding pocket(no: 2) in the query (biounit: 4oas.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4RYV ZEA None
2 4DE3 DN8 None
3 5URY PAM None
4 6BJO DUY None
5 3KO0 TFP None
6 3G08 FEE None
7 43CA NPO None
8 4WGF HX2 5.20833
9 6A0S NDP 6.25
10 3W5N RAM 7.29167
11 2D09 FLV 8.33333
12 1XVB 3BR 8.33333
13 3B9Z CO2 8.33333
14 2XN3 ID8 8.33333
15 3E70 GDP 9.375
16 3LXI CAM 9.375
17 1Q19 SSC 9.375
18 2JC9 ADN 10.4167
19 5J6D 6H5 10.4167
20 4WO4 JLS 11.4583
21 5V3Y 5V8 12.5
22 2Y69 CHD 13.5135
23 1MO9 KPC 13.5417
24 1MO9 FAD 13.5417
25 3FUR Z12 13.5417
26 5W7B MYR 14.5833
27 3NJQ NJQ 14.5833
28 5O6Y 5YA 14.5833
29 4ZE0 VOR 14.5833
30 2OFD NGA 16.6667
31 1YQZ FAD 17.7083
32 4ZDJ UTP 17.7083
33 5X3R 7Y3 18.75
34 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 23.9583
35 5NNT DPV 43.2432
Pocket No.: 3; Query (leader) PDB : 4OAS; Ligand: 2SW; Similar sites found with APoc: 115
This union binding pocket(no: 3) in the query (biounit: 4oas.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCQ CIT None
2 4V2O CLQ None
3 4XMF HSM None
4 2GJ5 VD3 None
5 4ZGM 32M None
6 3L1N PLM None
7 6CS9 PIO None
8 5XJ7 87O None
9 4NB5 2JT None
10 2J5V PCA None
11 1GEG GLC None
12 1L6O SER LEU LYS LEU MET THR THR VAL None
13 3ZO7 K6H None
14 6GD6 EVB None
15 3GD8 GOL None
16 3CYQ AMU None
17 2V0U FMN None
18 1N9L FMN None
19 2CBT TH2 None
20 5LUN OGA None
21 5EY0 GTP None
22 5N8V KZZ None
23 3IX9 MTX None
24 1J78 OLA 2.08333
25 5IUY BOG 3.125
26 1W55 GPP 3.125
27 2H92 C5P 3.125
28 3WW2 SF9 3.125
29 3FIU POP 3.125
30 4J6W C 3.65854
31 3IA4 MTX 4.16667
32 4XB4 45D 4.16667
33 5D9G GLU ASN LEU TYR PHE GLN 4.16667
34 4H69 10Y 4.16667
35 5HCN DAO 4.16667
36 4LIK CIT 5.20833
37 3EYK EYK 5.20833
38 5DYO FLU 5.20833
39 5KJW 53C 5.20833
40 5OM2 DXT 5.20833
41 1YC4 43P 5.20833
42 3W9F I3P 6.25
43 2FN8 RIP 6.25
44 2YJD YJD 6.25
45 1U3R 338 6.25
46 5AHS COA 6.25
47 3OLL EST 6.25
48 4F97 GDP 6.25
49 1HBK MYR 6.74157
50 1XPJ TLA 7.29167
51 1WOG 16D 7.29167
52 4MA7 P2Z 7.29167
53 4EIL FOL 7.29167
54 5LY1 PPI 7.29167
55 3I6B KDO 7.29167
56 3TIK JKF 7.29167
57 4NTO 1PW 8.33333
58 2XN5 FUN 8.33333
59 3UB7 ACM 8.33333
60 2Z6D FMN 8.33333
61 5FJJ MAN 9.375
62 1YYE 196 9.375
63 6FA4 D1W 9.375
64 4UMX VVS 9.375
65 4UMX NAP 9.375
66 5FIT AP2 9.375
67 2VL8 UDP 9.375
68 6GNO XDI 9.375
69 5E70 RCD 9.375
70 5F7Y GLC GAL NAG GAL FUC A2G 9.375
71 4I9A NCN 9.375
72 3LQV ADE 10.2564
73 5GLN XYP XYP XYP 10.4167
74 2OBM ADP 10.4167
75 1YQT ADP 10.4167
76 2AWN ADP 10.4167
77 3W5J GDP 10.4167
78 5L8N 6RQ 10.4167
79 5OSW AE4 11.4583
80 1ZED PNP 11.4583
81 5ICK FEZ 11.4583
82 5U97 PIT 11.4583
83 3F8C HT1 12.5
84 4KVL PLM 12.5
85 5E5U MLI 12.5
86 2UYQ SAM 12.5
87 5LE1 6UW 13.5417
88 3B5J 12D 13.5417
89 5FUS DAO 14.5833
90 5AO7 AH0 NAG 15.625
91 4R2I ANP 15.625
92 2QL9 CIT 16.6667
93 3FAL REA 16.6667
94 2B4D COA 17.7083
95 3KOX Z98 17.7083
96 5XK9 GST 18.75
97 6C1R EFD 20.8333
98 1RRC ADP 20.8333
99 3EZ2 ADP 20.8333
100 5OLK DTP 21.875
101 4TUZ 36J 22.9167
102 5HYR EST 22.9167
103 4MG8 27J 22.9167
104 5DXE EST 22.9167
105 5WGD EST 22.9167
106 2QZO KN1 22.9167
107 2QA8 GEN 22.9167
108 3UUD EST 22.9167
109 4MGD 27N 22.9167
110 5WGQ EST 22.9167
111 5DX3 EST 22.9167
112 5IM3 DTP 23.9583
113 1TUK PGM 26.8657
114 5I8F ML1 30.2083
115 2G30 ALA ALA PHE 33.3333
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