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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 with APoc: 143
This union binding pocket(no: 1) in the query (biounit: 4wki.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5V4R MGT None
3 4JE7 BB2 None
4 4BNU 9KQ None
5 3KO0 TFP None
6 3MYZ TFX None
7 1VAY AZA 0.851064
8 1RL4 BRR 1.06383
9 1G27 BB1 1.2766
10 3LLI FAD 1.70213
11 4ZW3 4S9 2.12766
12 2E2P ADP 2.12766
13 2OUA AES 2.12766
14 5X8G S0N 2.12766
15 5WIU AQD 2.12766
16 3O01 DXC 2.55319
17 4RFM 3P6 2.55319
18 1YMT DR9 2.55319
19 3DWB RDF 2.55319
20 4NFE BEN 2.55319
21 2UW1 GVM 2.55319
22 5OGX FAD 2.55319
23 2JHK NAG 2.75229
24 5JF2 SF7 2.94118
25 2VWA PTY 2.9703
26 1YOK P6L 2.97872
27 1YUC EPH 2.97872
28 4PYW ACE THR THR ALA ILE NH2 2.97872
29 3D3X ARG ILE MET GLU NH2 2.97872
30 5TIV A3P 2.97872
31 4CP8 MLI 2.97872
32 3G5K BB2 3.27869
33 3HBV ALA LYS ALA SER GLN ALA ALA 3.40426
34 3AHO 3A2 3.40426
35 1KAP GLY SER ASN SER 3.40426
36 3AQT RCO 3.40426
37 4EOX 0S5 3.44828
38 3E3U NVC 3.5533
39 4QHP 32Q 3.82979
40 2YIV YIV 3.82979
41 5IM3 DTP 3.82979
42 2NV2 GLN 3.92157
43 3N7S 3N7 4.16667
44 2J83 BAT 4.25532
45 2VJ8 HA2 4.25532
46 4GAA BES 4.25532
47 5KD8 TNR 4.25532
48 4CA5 3EF 4.25532
49 1ZED PNP 4.25532
50 5NM7 GLY 4.25532
51 4TMN 0PK 4.25532
52 1Y79 LYS TRP 4.25532
53 5M37 9SZ 4.34783
54 5M36 9SZ 4.36681
55 1WS1 BB2 4.48718
56 3M6P BB2 4.66321
57 1M2Z BOG 4.68085
58 5Z3I ADE 4.68085
59 4GLW NMN 4.68085
60 1ZDT PEF 4.68085
61 4QJR PIZ 4.68085
62 1QJI PKF 5
63 2YB9 HA0 5.10638
64 5ZI7 GLU 5.10638
65 5CX8 TG6 5.10638
66 4B52 RDF 5.10638
67 5BJX NAD 5.10638
68 5BJX UDP 5.10638
69 1Q1Y BB2 5.2356
70 5LX9 OLB 5.28169
71 2TCL RO4 5.32544
72 5UGW GSH 5.53191
73 3B9Z CO2 5.53191
74 3C88 ARG ARG GLY CYS NH2 5.53191
75 6CS8 F9Y 5.53191
76 4DXJ 0M9 5.53191
77 4TQK NAG 5.53191
78 3KU0 ADE 5.53191
79 3RV5 DXC 5.61798
80 3ZVS MLI 5.625
81 4WZV E40 5.625
82 3G6N MET ALA SER 5.75916
83 5MTE BB2 5.83942
84 6BTN E8M 5.94059
85 6BTQ E8S 5.94059
86 2OKL BB2 5.94595
87 2ZXG S23 5.95745
88 2AWN ADP 5.95745
89 1CZA ADP 5.95745
90 5C9J DAO 5.95745
91 1HFS L04 6.25
92 1QD0 RR6 6.25
93 2V57 PRL 6.31579
94 4I90 CHT 6.38298
95 5CHR 4NC 6.56934
96 4DV8 0LX 6.80851
97 4AR8 IP8 GLY PRO ALA 6.80851
98 1S17 GNR 6.80851
99 2YPO PHE 6.80851
100 1SBR VIB 7
101 1RM8 BAT 7.10059
102 6GMN F4E 7.2165
103 2Z7I 742 7.23404
104 5LWY OLB 7.47664
105 4TV1 36M 7.65957
106 5O7E 9NB 8.08511
107 4IN9 SER TRP PHE PRO 8.43373
108 2EW5 Y12 8.83978
109 2XQ0 BES 8.93617
110 4BXK 1IU 8.93617
111 4KX8 L2O VAL VAL ASP 8.93617
112 3AYI HCI 9.3617
113 3AYI FAD 9.3617
114 1Q3A NGH 9.69697
115 5TVI O8N 9.78261
116 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 9.78723
117 5A0R ACE GLU VAL ASN PRO 10.6061
118 2GWH PCI 10.6383
119 2CKM AA7 11.0638
120 1MMQ RRS 11.1765
121 3WV1 WHH 11.6959
122 1LQY BB2 11.9565
123 1ZVX FIN 12.2699
124 4DR9 BB2 13.0208
125 5CSD ACD 13.2075
126 5KDS A2G THR ALA PRO GLY GLY NAG SIA 13.617
127 3UWB BB2 13.6364
128 5W7B MYR 14.1844
129 1FBL HTA 14.4681
130 2GBB CIT 15.3846
131 4OGQ 7PH 22.5806
132 5Z84 CHD 23.4043
133 5ZCO CHD 23.4043
134 5W97 CHD 23.4043
135 2Y69 CHD 28.5714
136 1R55 097 30.8411
137 2FV5 541 35.249
138 1BKC INN 39.1489
139 4DD8 BAT 43.75
140 1KUK PCA LYS TRP 43.8424
141 1YP1 LYS ASN LEU 45.5446
142 2W14 WR2 48.0198
143 1ATL 0QI 49.0099
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