Receptor
PDB id Resolution Class Description Source Keywords
1T4F 1.9 Å EC: 6.3.2.- STRUCTURE OF HUMAN MDM2 IN COMPLEX WITH AN OPTIMIZED P53 PEPTIDE HOMO SAPIENS MDM2-P53 PEPTIDE COMPLEX P53-BINDING PROTEIN MDM2 ONCOPROTEIN MDM2 DOUBLE MINUTE 2 PROTEIN HDM2 LIGASE
Ref.: DISCOVERY AND COCRYSTAL STRUCTURE OF BENZODIAZEPINEDIONE HDM2 ANTAGONISTS THAT ACTIVATE P53 IN CELLS J.MED.CHEM. V. 48 909 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG PHE MET ASP TYR TRP GLU GLY LEU P:18;
Valid;
none;
submit data
1215.38 n/a S(CCC...
SO4 M:126;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HBM 1.9 Å EC: 6.3.2.- ORDERING OF THE N TERMINUS OF HUMAN MDM2 BY SMALL MOLECULE I HOMO SAPIENS MDM2 P53 PROTEIN PROTEIN INTERACTION INHIBITOR LIGASE-LIINHIBITOR COMPLEX
Ref.: ORDERING OF THE N-TERMINUS OF HUMAN MDM2 BY SMALL M INHIBITORS. J.AM.CHEM.SOC. V. 134 17059 2012
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 5J7F - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
2 4HBM Kd = 8.2 nM 0Y7 C23 H25 Cl2 N O4 CC[C@@H](C....
3 3TU1 Ki = 0.25 uM 07G C23 H21 Cl F2 N3 O4 CC(C)(C)NC....
4 2AXI ic50 = 140 nM PRO PHE GLU 6CW LEU ASP TRP GLU PHE DPR n/a n/a
5 5J7G - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
6 1T4F - ARG PHE MET ASP TYR TRP GLU GLY LEU n/a n/a
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: ARG PHE MET ASP TYR TRP GLU GLY LEU; Similar ligands found: 189
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG PHE MET ASP TYR TRP GLU GLY LEU 1 1
2 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.670968 0.882353
3 ILE ASP TRP PHE GLU GLY LYS GLU 0.611842 0.728571
4 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.61039 0.895522
5 MET LEU ILE TYR SER MET TRP GLY LYS 0.603659 0.821918
6 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.597315 0.732394
7 ILE ASP TRP PHE ASP GLY LYS GLU 0.590909 0.728571
8 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.588235 0.830986
9 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.575949 0.8
10 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.568627 0.8
11 ILE ASP TRP PHE ASP GLY LYS ASP 0.558442 0.728571
12 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.555556 0.861111
13 ARG GLY TYR LEU TYR GLN GLY LEU 0.554795 0.835821
14 GLY LEU MET TRP LEU SER TYR PHE VAL 0.55 0.842857
15 ARG TYR PRO LEU THR PHE GLY TRP 0.544944 0.818182
16 GLU LEU ARG ARG LYS MET MET TYR MET 0.540541 0.814286
17 ARG LEU TRP SER 0.528169 0.811594
18 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.527607 0.714286
19 ARG GLY TYR VAL TYR GLN GLY LEU 0.526316 0.835821
20 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.52439 0.838235
21 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.52381 0.820513
22 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.52381 0.760563
23 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.523179 0.8
24 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.522727 0.74359
25 ASP GLU ASP LYS TRP ASP ASP PHE 0.517241 0.666667
26 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.516129 0.823529
27 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.513089 0.807692
28 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.512658 0.771429
29 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.512195 0.710526
30 ARG PHE PRO LEU THR PHE GLY TRP 0.511236 0.792208
31 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.509677 0.788732
32 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.508876 0.708333
33 ARG ARG ARG ARG SER TRP TYR 0.506579 0.777778
34 GLU LEU ASP HOX TRP ALA SER 0.506329 0.708333
35 SER SER VAL VAL GLY VAL TRP TYR LEU 0.50625 0.746479
36 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.5 0.794872
37 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.5 0.805556
38 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.5 0.701493
39 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.497006 0.859155
40 GLU LEU ASN ARG LYS MET ILE TYR MET 0.497006 0.805556
41 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.496774 0.816901
42 PHE TYR ARG ALA LEU MET 0.496774 0.865672
43 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.494318 0.822785
44 SER SER VAL ILE GLY VAL TRP TYR LEU 0.493976 0.736111
45 GLU LEU ASP LYS TRP ALA GLY 0.493506 0.724638
46 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.493421 0.642857
47 GLU LEU ASP NRG TRP ALA SER 0.491018 0.725
48 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.490798 0.607595
49 ALA TRP LEU PHE GLU ALA 0.490066 0.686567
50 SER ASP TYR GLN ARG LEU 0.489655 0.80597
51 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.488889 0.805556
52 GLU LEU LYS ARG LYS MET ILE TYR MET 0.487654 0.814286
53 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.487654 0.708333
54 GLU LEU ASP LYS TRP ALA SER 0.487179 0.71831
55 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.484848 0.742857
56 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.484848 0.823529
57 GLU LEU ASP LYS TRP ALA ASN 0.484076 0.704225
58 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.483696 0.753247
59 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.483516 0.74359
60 SER ARG TYR TRP ALA ILE ARG THR ARG 0.482558 0.821918
61 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.481481 0.794872
62 GLU LEU ASP ORN TRP ALA SER 0.481013 0.728571
63 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.480663 0.670886
64 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.48 0.753425
65 ARG TYR GLY PHE VAL ALA ASN PHE 0.478261 0.811594
66 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.476684 0.776316
67 PCA PHE ARG HIS ASP SER GLY TYR GLU VAL 0.475936 0.835616
68 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.475676 0.675325
69 ASP SER TRP LYS ASP GLY CYS TYR 0.475 0.771429
70 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.474286 0.714286
71 PHE ARG TYR LEU GLY 0.473333 0.835821
72 MET ASP TRP ASN MET HIS ALA ALA 0.472393 0.746479
73 MET TYR TRP TYR PRO TYR 0.472393 0.733333
74 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.471591 0.777778
75 ALA ALA TRP LEU PHE GLU ALA 0.471338 0.686567
76 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.469512 0.808824
77 GLY GLY ARG LYS LYS TYR LYS LEU 0.466667 0.782609
78 GLY GLY LYS LYS LYS TYR ARG LEU 0.466667 0.782609
79 GLY GLY LYS LYS ARG TYR LYS LEU 0.466667 0.782609
80 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.466667 0.808824
81 ALA LEU ASP LYS TRP ASP 0.466216 0.710145
82 ALA SER ASN GLU ASN TRP GLU THR MET 0.465839 0.763889
83 ASP PHE GLU ASP TYR GLU PHE ASP 0.465278 0.617647
84 ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 0.465241 0.679487
85 ARG GLY TYR VAL TYR ESC GLY LEU GAL GLA 0.465241 0.75641
86 ARG PRO MET THR TYR LYS GLY ALA LEU 0.464481 0.807692
87 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.462963 0.720588
88 ARG HIS LYS ALY LEU MET PHE LYS 0.461538 0.788732
89 ASP ASN TRP GLN ASN GLY THR SER 0.460123 0.694444
90 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.459119 0.666667
91 01W ARG TRP THR DAB MET LEU GLY 0.458564 0.72093
92 GLU LEU ASP HIS TRP ALA SER 0.457317 0.694444
93 GLU ALA ASP LYS TRP GLN SER 0.45625 0.680556
94 GLU GLN ASP LYS TRP ALA SER 0.45625 0.680556
95 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.454054 0.734177
96 ARG PRO MET THR PHE LYS GLY ALA LEU 0.453552 0.769231
97 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.452632 0.797468
98 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.452514 0.833333
99 GLU LEU GLU LYS TRP ALA SER 0.452229 0.704225
100 ASP ALA ASP GLU TYR LEU 0.452055 0.632353
101 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.451429 0.833333
102 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.451429 0.777778
103 TYR GLU TRP 0.451389 0.686567
104 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.450617 0.714286
105 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.450262 0.789474
106 GLU ASN ASP LYS TRP ALA SER 0.45 0.671233
107 PRO ALA TRP LEU PHE GLU ALA 0.449704 0.724638
108 SER LEU LEU MET TRP ILE THR GLN LEU 0.449102 0.777778
109 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.448485 0.742857
110 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.446809 0.723684
111 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.446429 0.708333
112 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.444444 0.685714
113 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.444444 0.661972
114 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.44382 0.68
115 ACE ASN TRP GLU THR PHE 0.441718 0.666667
116 ALA LEU ASP LYS TRP ALA SER 0.43949 0.71831
117 ARG VAL LEU PHE GLU ALA MET 0.439024 0.753623
118 GLN GLU GLU TRP SEP THR VAL MET 0.43787 0.705128
119 TRP GLU GLU LEU 0.43662 0.686567
120 SER LEU LEU MET TRP ILE THR GLN CYS 0.436047 0.777778
121 ARG ARG PHE AIB ALA MET LEU ALA 0.435583 0.71831
122 SER LEU LEU MET TRP ILE THR GLN SER 0.435294 0.777778
123 LEU GLU LYS ALA ARG GLY SER THR TYR 0.434286 0.753425
124 GLU ASN GLN LYS GLU TYR PHE PHE 0.434211 0.642857
125 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.433962 0.705882
126 SER HIS PHE ASN GLU TYR GLU 0.433735 0.69863
127 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.433333 0.863014
128 ASP ALA GLU PHE ARG HIS ASP 0.433121 0.768116
129 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.432749 0.788732
130 FME ASP VAL GLU ALA TRP LEU 0.432749 0.776119
131 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.432099 0.757143
132 LYS ALA LEU TYR ASN PHE ALA THR MET 0.431953 0.736111
133 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.430108 0.773333
134 TYR GLY GLY PHE MET 0.42953 0.735294
135 GLU LEU ASP LYS TYR ALA SER 0.429487 0.661972
136 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.429448 0.710145
137 ASP TRP GLU ILE VAL 0.428571 0.676471
138 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.427746 0.657534
139 GLU ASN LEU TYR PHE GLN 0.427632 0.681159
140 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.426966 0.739726
141 ASN ASP TRP LEU LEU PRO SER TYR 0.42623 0.7125
142 SER ILE ILE GLY PHE GLU LYS LEU 0.425926 0.611111
143 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.425414 0.68
144 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.42515 0.7
145 SER LEU LEU MET TRP ILE THR GLN ALA 0.424419 0.777778
146 ACE PHE MET AIB PM3 6CW GLU 1AC LEU 0.424242 0.646341
147 SER SER ARG LYS GLU TYR TYR ALA 0.423841 0.768116
148 THR ASN GLU PHE TYR PHE 0.423611 0.617647
149 SER LEU LEU MET TRP ILE THR GLN VAL 0.421965 0.777778
150 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.421965 0.704225
151 GLU LEU LYS TPO GLU ARG TYR 0.419162 0.692308
152 TYR GLY GLY PHE LEU 0.418919 0.691176
153 GLY GLY LYS LYS LYS TYR GLN LEU 0.418301 0.695652
154 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.418182 0.676056
155 ALA ARG THR GLU LEU TYR ARG SER LEU 0.418182 0.75
156 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.41573 0.688312
157 ASP ALA GLU PHE ARG HIS ASP SER 0.415663 0.768116
158 ACE GLU TRP TRP TRP 0.415493 0.623188
159 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.414634 0.7
160 THR PRO ASP TYR PHE LEU 0.414474 0.779412
161 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.413793 0.805556
162 GLY GLY LYS LYS LYS TYR LYS LEU 0.412162 0.681159
163 ALA PRO ALA TRP LEU PHE GLU ALA 0.411111 0.657895
164 MET TRP ARG PRO TRP 0.410405 0.76
165 TRP GLU TYR ILE PRO ASN VAL 0.409836 0.717949
166 SER GLU ILE GLU PHE ALA ARG LEU 0.409639 0.704225
167 8LR GLY TRP TYR XSN 0.409357 0.619048
168 THR TYR LYS PHE PHE GLU GLN 0.409091 0.647887
169 ALA LEU ASP LYS TRP GLN ASN 0.409091 0.720588
170 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.409091 0.647887
171 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.408602 0.723684
172 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.407821 0.75
173 LYS TRP LYS 0.407143 0.623188
174 LEU PRO PHE ASP ARG THR THR ILE MET 0.405405 0.759494
175 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.405263 0.696203
176 ACE PHE MET AIB PM3 6CW GLU 1AC LEU NH2 0.405 0.646341
177 LYS ALA VAL TYR ASN PHE ALA THR MET 0.403509 0.736111
178 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.403509 0.666667
179 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.403409 0.607595
180 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.403315 0.734177
181 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.403141 0.64557
182 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.403061 0.75
183 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.402985 0.732558
184 THR ASN GLU PHE TYR ALA 0.402597 0.619718
185 SER SER ILE GLU PHE ALA ARG LEU 0.402367 0.694444
186 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.401042 0.759494
187 ALA LYS PHE ARG HIS ASP 0.4 0.757143
188 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.4 0.84
189 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.4 0.710526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: 75
This union binding pocket(no: 1) in the query (biounit: 4hbm.bio3) has 54 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YV5 SVR 0.002358 0.49656 None
2 3B6C SDN 0.003956 0.43725 None
3 3ZLR X0B 0.006042 0.43302 None
4 1TZD ADP 0.006727 0.42811 None
5 3G08 FEE 0.02195 0.41857 None
6 1S8G DAO 0.0018 0.4154 None
7 4LOK 1YD 0.01601 0.41455 None
8 4UCC ZKW 0.01356 0.41353 None
9 5V4R MGT 0.02779 0.40861 None
10 4R38 RBF 0.00909 0.40395 None
11 5XDT ZI7 0.01629 0.4016 None
12 2PX6 DH9 0.008 0.40063 None
13 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.007652 0.43117 2.5
14 2JFZ DGL 0.01747 0.42705 2.5
15 3WCA FPS 0.005825 0.42528 2.5
16 2VVT I24 0.01217 0.41021 2.5
17 4V3I ASP LEU THR ARG PRO 0.02848 0.40117 2.5
18 2XCG XCG 0.02066 0.40057 2.5
19 4XB4 45D 0.01075 0.40404 3.33333
20 1M2Z BOG 0.003718 0.46815 4.16667
21 2QHD DAO 0.006747 0.44116 4.16667
22 5E7V M7E 0.00988 0.41448 4.16667
23 2FAH MLA 0.02042 0.40478 4.16667
24 2OBD PCW 0.01737 0.40415 4.16667
25 2I0G I0G 0.02099 0.41733 5
26 4ZOM 4Q3 0.03627 0.41712 5
27 4CA5 3EF 0.02537 0.41318 5
28 3BY9 SIN 0.02172 0.40067 5
29 4MNS 2AX 0.01065 0.43046 5.83333
30 2JHP GUN 0.006403 0.42835 5.83333
31 4XCP PLM 0.01077 0.41764 5.83333
32 1M13 HYF 0.01207 0.41287 5.83333
33 2A1L PCW 0.0372 0.4001 5.83333
34 5F2T PLM 0.00322 0.41818 6.66667
35 4RC8 STE 0.006759 0.41327 6.66667
36 3FEI CTM 0.007365 0.4132 6.66667
37 2EV1 OLA 0.007034 0.41248 6.66667
38 1HN4 MJI 0.04128 0.41088 6.66667
39 2P54 735 0.01243 0.40571 6.66667
40 4ZBR DIF 0.01996 0.40361 6.66667
41 4ZBR NPS 0.01966 0.40278 6.66667
42 4QWT ACD 0.01493 0.402 6.66667
43 3EWK FAD 0.009989 0.40027 6.66667
44 3L9R L9R 0.02093 0.40375 7.14286
45 3QUZ QUV 0.02169 0.41737 7.5
46 5K52 OCD 0.005214 0.41669 7.5
47 3P3G 3P3 0.01234 0.40861 7.5
48 3P3G UKW 0.01234 0.40861 7.5
49 4LY9 1YY 0.007409 0.43744 8.33333
50 5IR4 ZPE 0.009418 0.4287 8.33333
51 4LY9 S6P 0.03382 0.40381 8.33333
52 2Q2Y ADP 0.01312 0.44185 9.16667
53 2Q2Y MKR 0.01312 0.44185 9.16667
54 3RUU 37G 0.0122 0.40885 9.16667
55 2J8C SPO 0.04603 0.40841 9.16667
56 2J8C U10 0.04603 0.40841 9.16667
57 3BEJ MUF 0.01173 0.40231 9.16667
58 1TV5 N8E 0.003876 0.44632 10
59 5OCA 9QZ 0.009412 0.4436 10
60 5HJQ I3P 0.01582 0.40942 10.8333
61 3G9E RO7 0.019 0.40576 10.8333
62 3FUR Z12 0.03856 0.40095 10.8333
63 5L2J 6UL 0.008905 0.44463 11.2245
64 4ORM ORO 0.01305 0.43612 11.6667
65 4ORM 2V6 0.01305 0.43612 11.6667
66 4ORM FMN 0.01305 0.43612 11.6667
67 4YSX E23 0.0007769 0.40762 11.6667
68 4X6F 3XU 0.01882 0.41112 12.5
69 5BVE 4VG 0.04442 0.40624 12.5
70 3H0A D30 0.002506 0.43955 13.3333
71 5AAV GW5 0.01279 0.43114 18.3333
72 3E85 BSU 0.0162 0.41431 18.3333
73 4HIA FMN 0.02182 0.40395 19.1667
74 4OAR 2S0 0.002883 0.42651 20.8333
75 1SR7 MOF 0.00736 0.42308 20.8333
Pocket No.: 2; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 4hbm.bio11) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WYJ H78 0.04273 0.40668 None
2 2JFZ 003 0.01926 0.42169 2.5
3 2C78 PUL 0.04714 0.4002 3.33333
4 4JD3 COA 0.01666 0.41327 4.16667
5 4JD3 PLM 0.01812 0.41327 4.16667
6 1NHZ 486 0.003351 0.40168 4.16667
7 5B4B LP5 0.01737 0.40091 4.16667
8 2OS2 OGA 0.026 0.40032 5.83333
9 3G5N PB2 0.03614 0.41212 6.66667
10 3HP9 CF1 0.02382 0.40293 6.66667
11 2NPA MMB 0.002575 0.40111 6.66667
12 1N13 AG2 0.02598 0.4008 7.5
13 5L2J 70E 0.00855 0.44327 11.2245
14 1T0S BML 0.01468 0.40652 12.5
15 4P42 PEE 0.01069 0.40384 15
16 2QE4 JJ3 0.02316 0.41282 18.3333
17 1P0H ACO 0.02341 0.41996 30
Pocket No.: 3; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4hbm.bio11) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: 32
This union binding pocket(no: 4) in the query (biounit: 4hbm.bio5) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.001663 0.47249 None
2 1UO5 PIH 0.0005103 0.46822 None
3 3KP6 SAL 0.0216 0.40807 None
4 4QAG F95 0.009305 0.40767 None
5 1QG6 TCL 0.04691 0.40524 None
6 4V2O CLQ 0.006491 0.40294 None
7 5G3N X28 0.01801 0.40291 None
8 3KO0 TFP 0.03037 0.40045 None
9 1YOK P6L 0.03646 0.40389 1.66667
10 2V57 PRL 0.01528 0.40584 3.33333
11 3MJY IJZ 0.01566 0.41964 4.16667
12 3MJY FMN 0.01566 0.41964 4.16667
13 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.006504 0.43721 5
14 3EE4 MYR 0.01914 0.40161 5
15 5KAU RHQ 0.009368 0.41324 5.83333
16 4G8R 96P 0.003654 0.43949 6.66667
17 3KDU NKS 0.04072 0.41088 6.66667
18 4CS4 ANP 0.03417 0.40731 6.66667
19 3B9Z CO2 0.01938 0.4011 6.66667
20 4N02 FNR 0.02108 0.40412 7.5
21 2YLD CMO 0.002603 0.44268 8.33333
22 3O26 NDP 0.02525 0.40669 8.33333
23 2E2R 2OH 0.02531 0.41111 9.16667
24 2HFP NSI 0.004993 0.43359 10.8333
25 4KWD JF2 0.01746 0.4082 10.8333
26 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.03789 0.40589 11
27 3AQT RCO 0.007787 0.4209 11.6667
28 1IID NHM 0.03551 0.40829 12.5
29 1OVD FMN 0.02928 0.40986 13.3333
30 4MA7 P2Z 0.00413 0.42899 14.1667
31 3Q8G PEE 0.04922 0.40999 20
32 2YNC YNC 0.02527 0.41218 26.6667
Pocket No.: 5; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: 7
This union binding pocket(no: 5) in the query (biounit: 4hbm.bio1) has 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KFC 61X 0.01168 0.40568 None
2 3QKD HI0 0.01023 0.4014 None
3 2FDW D3G 0.01303 0.41052 5
4 3VRV YSD 0.01928 0.41141 5.83333
5 3A7R LAQ 0.011 0.41268 6.66667
6 1DB1 VDX 0.01679 0.40088 7.5
7 5EW9 5VC 0.02686 0.42832 29.1667
Pocket No.: 6; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: 7
This union binding pocket(no: 6) in the query (biounit: 4hbm.bio10) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LLT DND 0.01221 0.40644 5
2 1DKF BMS 0.00299 0.40197 6.66667
3 2BJ4 OHT 0.006254 0.40081 6.66667
4 3SP6 IL2 0.007696 0.40023 6.66667
5 2QQD AG2 0.01944 0.40789 7.5
6 1TMX HGX 0.003718 0.40398 15
7 2WPF FAD 0.0355 0.41815 25
Pocket No.: 7; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4hbm.bio10) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: 8
This union binding pocket(no: 8) in the query (biounit: 4hbm.bio6) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1AE1 NAP 0.02491 0.4104 6.66667
2 2ET1 GLV 0.01562 0.40348 6.66667
3 3MJE NDP 0.02561 0.40516 8.33333
4 1OYF MHN 0.01899 0.40093 8.33333
5 3LKJ LKJ 0.03237 0.40232 17.5
6 4C2X NHW 0.02352 0.41771 25.8333
7 2YNE NHW 0.04372 0.42126 26.6667
8 2YNE YNE 0.04372 0.42126 26.6667
Pocket No.: 9; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: 3
This union binding pocket(no: 9) in the query (biounit: 4hbm.bio2) has 53 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PZG A3D 0.0272 0.40234 2.5
2 3OGN 3OG 0.006035 0.40607 5.83333
3 5IXJ THR 0.02889 0.402 13.3333
Pocket No.: 10; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: 9
This union binding pocket(no: 10) in the query (biounit: 4hbm.bio8) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CSD ACD 0.03968 0.40197 None
2 3D3W NAP 0.01782 0.41789 4.16667
3 1PR9 NAP 0.02273 0.41245 4.16667
4 3TDC 0EU 0.01281 0.42548 5.83333
5 2GDZ NAD 0.02544 0.40652 5.83333
6 4CS4 AXZ 0.04816 0.40463 6.66667
7 4J7U YTZ 0.0289 0.41564 10.8333
8 4J7U NAP 0.0289 0.41564 10.8333
9 1KSK URA 0.00988 0.41134 10.8333
Pocket No.: 11; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: 2
This union binding pocket(no: 11) in the query (biounit: 4hbm.bio7) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FC7 COA 0.03143 0.41371 8.33333
2 4FC7 NAP 0.03143 0.41371 8.33333
Pocket No.: 12; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4hbm.bio9) has 78 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: 7
This union binding pocket(no: 13) in the query (biounit: 4hbm.bio9) has 79 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XNV BUR 0.02483 0.43203 4.16667
2 4RW3 SHV 0.04564 0.42693 5.83333
3 1K7L 544 0.007804 0.4082 6.66667
4 3OKI OKI 0.02131 0.40227 9.16667
5 5TWO 7MV 0.01231 0.41333 10.8333
6 5HTX ADP 0.04591 0.4041 10.8333
7 1LNX URI 0.0162 0.44019 12.5
Pocket No.: 14; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: 1
This union binding pocket(no: 14) in the query (biounit: 4hbm.bio12) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GWT 066 0.01919 0.40328 5.83333
Pocket No.: 15; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 4hbm.bio12) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 4HBM; Ligand: 0Y7; Similar sites found: 16
This union binding pocket(no: 16) in the query (biounit: 4hbm.bio4) has 55 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4EKQ NPO 0.008105 0.40617 None
2 5AZC PGT 0.04314 0.41915 2.5
3 4OMJ 2TX 0.02606 0.40127 3.33333
4 4GFD 0YB 0.01422 0.40353 4.16667
5 3QCQ 3Q0 0.03946 0.42267 5
6 2P1C GG3 0.01901 0.40441 5
7 5TO8 7FM 0.03433 0.40047 5
8 3CGD NAD 0.02554 0.43145 5.83333
9 3CGD COA 0.02554 0.43145 5.83333
10 3CGD FAD 0.02554 0.43145 5.83333
11 5KOR GDP 0.01034 0.40505 5.83333
12 3T03 3T0 0.007012 0.40699 10.8333
13 2PRG BRL 0.009979 0.40203 10.8333
14 2XMY CDK 0.04874 0.40888 11.6667
15 1FM9 570 0.02244 0.40214 13.3333
16 1FBY REA 0.01628 0.40075 13.3333
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