Receptor
PDB id Resolution Class Description Source Keywords
3HY9 2.02 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND HOMO SAPIENS ALPHA/BETA STRUCTURE CENTRAL FIVE STRANDED BETA-SHEET HYDROLASE
Ref.: STRUCTURAL AND INHIBITION ANALYSIS REVEALS THE MECHANISM OF SELECTIVITY OF A SERIES OF AGGRECANASE INHIBITORS J.BIOL.CHEM. V. 284 24185 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
098 A:801;
B:801;
Valid;
Valid;
none;
none;
ic50 = 17 nM
439.504 C24 H29 N3 O5 c1ccc...
CA A:902;
A:903;
A:904;
B:902;
B:903;
B:904;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
ZN A:901;
B:901;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HY9 2.02 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND HOMO SAPIENS ALPHA/BETA STRUCTURE CENTRAL FIVE STRANDED BETA-SHEET HYDROLASE
Ref.: STRUCTURAL AND INHIBITION ANALYSIS REVEALS THE MECHANISM OF SELECTIVITY OF A SERIES OF AGGRECANASE INHIBITORS J.BIOL.CHEM. V. 284 24185 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3HY9 ic50 = 17 nM 098 C24 H29 N3 O5 c1ccc2c(c1....
2 3HYG ic50 = 93 nM 099 C20 H22 N2 O5 c1ccc2c(c1....
3 3B8Z ic50 = 0.29 uM 294 C19 H18 F3 N O6 S c1cc(ccc1C....
4 3HY7 ic50 = 106 nM 097 C15 H29 N3 O5 CC(C)C[C@H....
5 3LJT ic50 = 129 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3HY9 ic50 = 17 nM 098 C24 H29 N3 O5 c1ccc2c(c1....
2 3HYG ic50 = 93 nM 099 C20 H22 N2 O5 c1ccc2c(c1....
3 3B8Z ic50 = 0.29 uM 294 C19 H18 F3 N O6 S c1cc(ccc1C....
4 3HY7 ic50 = 106 nM 097 C15 H29 N3 O5 CC(C)C[C@H....
5 3LJT ic50 = 129 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
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: 098; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 098 1 1
2 099 0.578947 0.8
3 BLL 0.44898 0.693548
4 BEB 0.43 0.68254
5 VAC 0.424242 0.677966
6 BE3 0.401869 0.641791
7 BEH 0.4 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HY9; Ligand: 098; Similar sites found: 85
This union binding pocket(no: 1) in the query (biounit: 3hy9.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KP6 SAL 0.003423 0.44713 None
2 2ZL4 ALA ALA ALA ALA 0.01576 0.41081 None
3 1UO5 PIH 0.01443 0.41056 None
4 2GBB CIT 0.009848 0.41657 1.92308
5 3BP1 GUN 0.002656 0.44211 2.26244
6 3B9Z CO2 0.01287 0.43007 2.26244
7 3DBK RDF 0.00652 0.40148 2.26244
8 1NF8 BOG 0.01737 0.41345 2.89855
9 4RW3 TDA 0.00165 0.42903 3.16742
10 1Y79 LYS TRP 0.006222 0.42646 3.16742
11 3G58 988 0.005558 0.42421 3.16742
12 2XQ0 BES 0.0003365 0.41558 3.16742
13 2JFN GLU 0.01562 0.40248 3.16742
14 4GAA BES 0.000448 0.46083 3.61991
15 1GJW GLC 0.005343 0.43912 3.61991
16 3R9V DXC 0.007401 0.4303 3.61991
17 4KX8 L2O VAL VAL ASP 0.004597 0.40199 3.61991
18 3M6P BB2 0.00001522 0.50657 3.62694
19 2V5E SCR 0.03948 0.40254 3.9604
20 5UC9 MYR 0.02335 0.40422 3.9823
21 5V4R MGT 0.0006707 0.49077 4.0724
22 5KDX GAL TNR 0.01271 0.42064 4.0724
23 3DWB RDF 0.001918 0.44156 4.52489
24 3IHB GLU 0.00756 0.42914 4.52489
25 3R4S SIA 0.03072 0.40038 4.52489
26 1Q1Y BB2 0.00001324 0.5361 4.71204
27 2V57 PRL 0.002928 0.45519 4.73684
28 1RL4 BRR 0.0001468 0.51406 4.78723
29 3G5K BB2 0.000006262 0.54401 4.91803
30 2EW5 Y12 0.002376 0.42033 4.97238
31 3TDC 0EU 0.04477 0.40966 4.97738
32 1QJI PKF 0.00556 0.41172 5
33 4O4Z N2O 0.01865 0.41232 5.19481
34 3G6N MET ALA SER 0.0004838 0.48777 5.2356
35 3WUR O4B 0.008721 0.4279 5.26316
36 4WZV E40 0.000006207 0.54352 5.625
37 4UCC ZKW 0.01601 0.41785 5.88235
38 2VWA PTY 0.00214 0.46574 5.94059
39 3KO0 TFP 0.01564 0.41039 5.94059
40 1LQY BB2 0.00001408 0.52193 5.97826
41 1SBR VIB 0.01418 0.41315 6
42 1ZVX FIN 0.000002682 0.44405 6.13497
43 3ZVS MLI 0.0000005263 0.63171 6.25
44 4ARF IP8 GLY PRO ALA 0.0001192 0.48662 6.33484
45 2TCL RO4 0.0000002647 0.57767 6.50888
46 5JF2 SF7 0.00001989 0.5095 6.86275
47 3SVJ 4LI 0.00002148 0.51303 6.89655
48 1FBL HTA 0.0000001104 0.55837 7.23982
49 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.03003 0.40156 7.23982
50 1Q3A NGH 0.000000723 0.62099 7.27273
51 1HFS L04 0.00000189 0.45469 7.5
52 4GQL R47 0.000001923 0.4364 7.54717
53 5OCA 9QZ 0.007828 0.44179 7.56302
54 3E3U NVC 0.000007183 0.54828 7.61421
55 4JE7 BB2 0.002505 0.41935 7.61421
56 1XMY ROL 0.00658 0.42526 7.69231
57 1XM4 PIL 0.01004 0.40768 7.69231
58 3N7S 3N7 0.01325 0.42569 7.82609
59 3O01 DXC 0.001333 0.50356 8.1448
60 4DR9 BB2 0.000004203 0.55178 8.33333
61 1G27 BB1 0.00001573 0.51387 8.33333
62 3UWB BB2 0.00004423 0.46694 8.44156
63 2OKL BB2 0.000005497 0.53984 8.64865
64 4IN9 SER TRP PHE PRO 0.00001094 0.58131 9.03614
65 4B52 RDF 0.006333 0.41305 9.50226
66 3HP9 CF1 0.01847 0.4123 9.50226
67 5KOR GDP 0.007509 0.4007 9.50226
68 1ZPD CIT 0.03037 0.40171 9.95475
69 1S17 GNR 0.00004033 0.49632 10
70 4ZW3 4S9 0.0003136 0.48255 10.4072
71 2Z9I GLY ALA THR VAL 0.007362 0.4323 10.8597
72 3HRD NIO 0.02209 0.41549 11.875
73 1MMQ RRS 0.000000344 0.59263 12.3529
74 4DV8 0LX 0.0003429 0.48077 13.1222
75 4AR8 IP8 GLY PRO ALA 0.0003319 0.46667 13.1222
76 1WS1 BB2 0.000003829 0.55359 14.0271
77 3AQT RCO 0.01557 0.41806 14.4796
78 2ZXG S23 0.0009167 0.44945 15.3846
79 1NU4 MLA 0.002589 0.44491 17.5258
80 4V3I ASP LEU THR ARG PRO 0.03051 0.40081 19.457
81 4AIG FLX 0.00000002535 0.68155 38.806
82 1ATL 0QI 0.000000004799 0.67483 39.1089
83 2FV5 541 0.0000000008328 0.56453 43.4389
84 1BKC INN 0.000000004359 0.70683 43.8914
85 1KUK PCA LYS TRP 0.000000005003 0.61685 48.2759
Pocket No.: 2; Query (leader) PDB : 3HY9; Ligand: 098; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 3hy9.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JGS SAL 0.008103 0.4079 None
2 5N18 8HZ 0.02424 0.40169 None
3 4F4S EFO 0.02549 0.4001 None
4 4KFU ACP 0.03793 0.4013 1.88679
5 1NX0 ALA LYS ALA ILE ALA 0.02395 0.40053 4.04624
6 2YIV YIV 0.02093 0.4044 4.52489
7 1XMU ROF 0.009534 0.40486 7.69231
8 4CP8 MLI 0.01829 0.40866 8.1448
9 1R6N 434 0.02959 0.4003 8.53081
10 3O5N BR0 0.009062 0.41518 10.7143
11 3WCA FPS 0.01228 0.40075 11.3122
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