Receptor
PDB id Resolution Class Description Source Keywords
4WKI 1.6 Å EC: 3.4.24.82 CRYSTAL STRUCTURE OF HUMAN ADAMTS-4 IN COMPLEX WITH INHIBITO CHLORO-N-{[(4S)-4-(1-METHYL-1H-IMIDAZOL-2-YL)-2,5-DIOXOIMID4 -YL]METHYL}-1-BENZOFURAN-2-CARBOXAMIDE (COMPOUND 11) HOMO SAPIENS METALLOPROTEASE OSTEOARTHRITIS INHIBITOR
Ref.: IDENTIFICATION OF POTENT AND SELECTIVE HYDANTOIN IN OF AGGRECANASE-1 AND AGGRECANASE-2 THAT ARE EFFICAC BOTH CHEMICAL AND SURGICAL MODELS OF OSTEOARTHRITIS J.MED.CHEM. V. 57 10476 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:501;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
CA A:503;
A:502;
A:504;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
3PW A:506;
Valid;
none;
ic50 = 5 nM
387.777 C17 H14 Cl N5 O4 Cn1cc...
EDO A:505;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WKI 1.6 Å EC: 3.4.24.82 CRYSTAL STRUCTURE OF HUMAN ADAMTS-4 IN COMPLEX WITH INHIBITO CHLORO-N-{[(4S)-4-(1-METHYL-1H-IMIDAZOL-2-YL)-2,5-DIOXOIMID4 -YL]METHYL}-1-BENZOFURAN-2-CARBOXAMIDE (COMPOUND 11) HOMO SAPIENS METALLOPROTEASE OSTEOARTHRITIS INHIBITOR
Ref.: IDENTIFICATION OF POTENT AND SELECTIVE HYDANTOIN IN OF AGGRECANASE-1 AND AGGRECANASE-2 THAT ARE EFFICAC BOTH CHEMICAL AND SURGICAL MODELS OF OSTEOARTHRITIS J.MED.CHEM. V. 57 10476 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKE ic50 = 8 nM 3PU C16 H11 Cl N4 O4 S c1cc2c(cc1....
2 4WK7 ic50 = 74 nM 3PQ C13 H14 Cl N3 O4 C[C@]1(C(=....
3 4WKI ic50 = 5 nM 3PW C17 H14 Cl N5 O4 Cn1ccnc1[C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKE ic50 = 8 nM 3PU C16 H11 Cl N4 O4 S c1cc2c(cc1....
2 4WK7 ic50 = 74 nM 3PQ C13 H14 Cl N3 O4 C[C@]1(C(=....
3 4WKI ic50 = 5 nM 3PW C17 H14 Cl N5 O4 Cn1ccnc1[C....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKE ic50 = 8 nM 3PU C16 H11 Cl N4 O4 S c1cc2c(cc1....
2 4WK7 ic50 = 74 nM 3PQ C13 H14 Cl N3 O4 C[C@]1(C(=....
3 4WKI ic50 = 5 nM 3PW C17 H14 Cl N5 O4 Cn1ccnc1[C....
4 3HY9 ic50 = 17 nM 098 C24 H29 N3 O5 c1ccc2c(c1....
5 3HYG ic50 = 93 nM 099 C20 H22 N2 O5 c1ccc2c(c1....
6 3B8Z ic50 = 0.29 uM 294 C19 H18 F3 N O6 S c1cc(ccc1C....
7 3HY7 ic50 = 106 nM 097 C15 H29 N3 O5 CC(C)C[C@H....
8 3LJT ic50 = 129 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
9 3Q2H ic50 = 0.69 nM QHF C23 H34 F N5 O5 S Cc1c(c(on1....
10 2JIH - 097 C15 H29 N3 O5 CC(C)C[C@H....
11 3Q2G ic50 = 3.5 nM QGF C23 H29 Cl2 F N4 O5 S C[C@@H](C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3PW; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3PW 1 1
2 3PU 0.632184 0.813333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WKI; Ligand: 3PW; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 4wki.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5V4R MGT 0.00644 0.43497 None
2 4JE7 BB2 0.002886 0.43321 None
3 4BNU 9KQ 0.008137 0.4173 None
4 1RL4 BRR 0.0001714 0.50021 1.06383
5 1G27 BB1 0.00001653 0.47921 1.2766
6 3LLI FAD 0.01623 0.40874 1.70213
7 4ZW3 4S9 0.0002638 0.50675 2.12766
8 1YMT DR9 0.01055 0.41928 2.55319
9 3DWB RDF 0.004723 0.41445 2.55319
10 5JF2 SF7 0.00001635 0.47804 2.94118
11 2VWA PTY 0.01376 0.4158 2.9703
12 3DBK RDF 0.003005 0.43238 2.97872
13 1YOK P6L 0.01831 0.41565 2.97872
14 1YUC EPH 0.01032 0.41548 2.97872
15 4PYW ACE THR THR ALA ILE NH2 0.01285 0.40935 2.97872
16 3G5K BB2 0.000006855 0.55084 3.27869
17 3HBV ALA LYS ALA SER GLN ALA ALA 0.002369 0.42819 3.40426
18 3AHO 3A2 0.007861 0.42121 3.40426
19 1KAP GLY SER ASN SER 0.004148 0.41704 3.40426
20 3SVJ 4LI 0.00001834 0.54149 3.44828
21 3E3U NVC 0.00003752 0.49803 3.5533
22 4QHP 32Q 0.002423 0.44068 3.82979
23 2J83 BAT 0.0000006651 0.60714 4.25532
24 2VJ8 HA2 0.0001421 0.52682 4.25532
25 4GAA BES 0.0004441 0.46674 4.25532
26 4CA5 3EF 0.012 0.43685 4.25532
27 5KD8 TNR 0.002173 0.40953 4.25532
28 1WS1 BB2 0.000008419 0.51248 4.48718
29 3M6P BB2 0.00001109 0.54401 4.66321
30 1ZDT PEF 0.01432 0.41002 4.68085
31 4QJR PIZ 0.01481 0.40931 4.68085
32 1QJI PKF 0.004871 0.4184 5
33 5CX8 TG6 0.01262 0.41239 5.10638
34 4B52 RDF 0.005915 0.41228 5.10638
35 1Q1Y BB2 0.00001148 0.5374 5.2356
36 2TCL RO4 0.00000002337 0.67589 5.32544
37 5UGW GSH 0.0001338 0.5501 5.53191
38 3B9Z CO2 0.003973 0.43553 5.53191
39 4WZV E40 0.00000032 0.63304 5.625
40 3ZVS MLI 0.0000007415 0.43958 5.625
41 3G6N MET ALA SER 0.001585 0.45234 5.75916
42 2OKL BB2 0.000005401 0.55862 5.94595
43 2ZXG S23 0.0002423 0.496 5.95745
44 1HFS L04 0.00000005449 0.68669 6.25
45 4DV8 0LX 0.0001446 0.51978 6.80851
46 1S17 GNR 0.00004083 0.46612 6.80851
47 4AR8 IP8 GLY PRO ALA 0.0002826 0.45095 6.80851
48 1RM8 BAT 0.00000004204 0.60809 7.10059
49 4ARF IP8 GLY PRO ALA 0.00005219 0.50991 8.08511
50 4IN9 SER TRP PHE PRO 0.000004651 0.4939 8.43373
51 2EW5 Y12 0.003982 0.42663 8.83978
52 4BXK 1IU 0.005137 0.44457 8.93617
53 2XQ0 BES 0.0006774 0.43536 8.93617
54 4KX8 L2O VAL VAL ASP 0.003491 0.43127 8.93617
55 3AYI FAD 0.04128 0.4108 9.3617
56 3AYI HCI 0.0425 0.4108 9.3617
57 1Q3A NGH 0.000000202 0.59154 9.69697
58 5A0R ACE GLU VAL ASN PRO 0.009598 0.41992 10.6061
59 1MMQ RRS 0.00000004877 0.65413 11.1765
60 3WV1 WHH 0.0000003641 0.66139 11.6959
61 1LQY BB2 0.00001343 0.49254 11.9565
62 1ZVX FIN 0.00000005877 0.68914 12.2699
63 4GQL R47 0.00000004088 0.44702 12.5786
64 4DR9 BB2 0.00001474 0.5354 13.0208
65 5CSD ACD 0.02298 0.41166 13.2075
66 5KDS A2G THR ALA PRO GLY GLY NAG SIA 0.006743 0.41182 13.617
67 3UWB BB2 0.00003306 0.44236 13.6364
68 1FBL HTA 0.00000003152 0.6385 14.4681
69 1R55 097 0.000000001125 0.68351 30.8411
70 2FV5 541 0.000000000132 0.81115 35.249
71 1BKC INN 0.000000007289 0.68058 39.1489
72 4DD8 BAT 0.0000000003314 0.68575 43.75
73 1KUK PCA LYS TRP 0.0000000007349 0.72621 43.8424
74 1YP1 LYS ASN LEU 0.00000000007795 0.70832 45.5446
75 2W14 WR2 0.000000004561 0.69423 48.0198
76 1ATL 0QI 0.00000000007729 0.80061 49.0099
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