Receptor
PDB id Resolution Class Description Source Keywords
1DTH 2 Å EC: 3.4.24.42 METALLOPROTEASE CROTALUS ATROX HYDROLASE METALLOPROTEASE ZINC VENOM
Ref.: BATIMASTAT, A POTENT MATRIX MEALLOPROTEINASE INHIBITOR, EXHIBITS AN UNEXPECTED MODE OF BINDING. PROC.NATL.ACAD.SCI.USA V. 93 2749 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BAT A:972;
B:973;
Valid;
Valid;
none;
none;
ic50 = 6 nM
477.64 C23 H31 N3 O4 S2 CC(C)...
CA A:903;
B:904;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
ZN A:901;
B:902;
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
1ATL 1.8 Å EC: 3.4.24.42 STRUCTURAL INTERACTION OF NATURAL AND SYNTHETIC INHIBITORS W VENOM METALLOPROTEINASE, ATROLYSIN C (FORM-D) CROTALUS ATROX METALLOENDOPEPTIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INTERACTION OF NATURAL AND SYNTHETIC INH WITH THE VENOM METALLOPROTEINASE, ATROLYSIN C (FORM PROC.NATL.ACAD.SCI.USA V. 91 8447 1994
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
2 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
2 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
3 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
4 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
5 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
6 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
7 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 160 uM PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
4 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
5 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
6 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
7 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
8 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
9 1YP1 - LYS ASN LEU n/a n/a
10 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
11 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
12 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
13 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BAT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BAT 1 1
2 PLH 0.506024 0.767857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ATL; Ligand: 0QI; Similar sites found: 113
This union binding pocket(no: 1) in the query (biounit: 1atl.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KO0 TFP 0.00285 0.45359 None
2 3BIB PSF 0.01212 0.43185 None
3 3RV5 DXC 0.005988 0.42352 None
4 2VWA PTY 0.01816 0.42245 None
5 3HCH RSM 0.02501 0.40598 None
6 3AQT RCO 0.003388 0.45799 0.990099
7 3G5K BB2 0.00006192 0.50631 1.63934
8 5OFW 9TW 0.01443 0.41946 1.9802
9 3RET SAL 0.009606 0.40996 1.9802
10 3RET PYR 0.009606 0.40996 1.9802
11 4DV8 0LX 0.0001211 0.40333 1.9802
12 5EHR 5OD 0.01717 0.40172 1.9802
13 4FBL SPD 0.02492 0.4014 1.9802
14 3KP6 SAL 0.01734 0.42576 1.98676
15 3N7S 3N7 0.01532 0.42449 2.08333
16 1S17 GNR 0.000009039 0.53177 2.22222
17 5UGW GSH 0.0009814 0.47266 2.28571
18 3B9Z CO2 0.007423 0.4449 2.47525
19 1ZGA HMK 0.009288 0.41454 2.47525
20 3VOZ 04A 0.03109 0.40348 2.47525
21 4JE7 BB2 0.00222 0.42734 2.53807
22 1WS1 BB2 0.000003004 0.56626 2.5641
23 4DR9 BB2 0.000004851 0.55677 2.60417
24 5KD8 TNR 0.008221 0.43054 2.9703
25 1J1R ADE 0.009318 0.42942 2.9703
26 2YIV YIV 0.007647 0.4284 2.9703
27 4LH7 NMN 0.009832 0.42818 2.9703
28 2YVK MRU 0.01032 0.4014 2.9703
29 2GBB CIT 0.01877 0.40765 3.20513
30 2OKL BB2 0.00002619 0.51733 3.24324
31 3UWB BB2 0.000333 0.45049 3.24675
32 4AR8 IP8 GLY PRO ALA 0.00009572 0.49768 3.46535
33 4KX8 L2O VAL VAL ASP 0.0003112 0.46013 3.46535
34 5L44 K26 0.01096 0.40365 3.46535
35 1LQY BB2 0.000009161 0.53769 3.80435
36 3O01 DXC 0.001408 0.49974 3.9604
37 1Y79 LYS TRP 0.003238 0.44613 3.9604
38 1NE7 16G 0.00689 0.43451 3.9604
39 5KDX GAL TNR 0.0143 0.42077 3.9604
40 4JD0 1KH 0.03 0.40339 3.9604
41 1DLL LAT 0.03066 0.4019 3.9604
42 5XG5 A2G 0.01218 0.41764 4.13793
43 4DSU BZI 0.004162 0.45167 4.2328
44 5V4R MGT 0.00169 0.46556 4.32099
45 5JF2 SF7 0.00003375 0.50678 4.45545
46 4B52 RDF 0.0006067 0.46603 4.45545
47 5KDS A2G THR ALA PRO GLY GLY NAG SIA 0.003743 0.42501 4.45545
48 4UMJ BFQ 0.013 0.42164 4.45545
49 4WH9 3M8 0.02444 0.40779 4.91803
50 4ARF IP8 GLY PRO ALA 0.0006003 0.4613 4.9505
51 2ZXG S23 0.00007184 0.45467 4.9505
52 4QHP 32Q 0.001678 0.42513 4.9505
53 1MRH FMC 0.01485 0.41723 4.9505
54 5L2R LMR 0.01317 0.41122 4.9505
55 4GLW NMN 0.04564 0.40283 4.9505
56 1Q1Y BB2 0.00001626 0.53938 5.2356
57 1FBL HTA 0.00000005952 0.67295 5.44554
58 5F90 GLA GAL BGC 5VQ 0.02277 0.40164 5.76923
59 2V57 PRL 0.006113 0.44002 5.78947
60 3HBV ALA LYS ALA SER GLN ALA ALA 0.0003265 0.4841 5.94059
61 1KAP GLY SER ASN SER 0.0004161 0.47906 5.94059
62 2NV2 GLN 0.003768 0.44805 5.94059
63 3M6P BB2 0.0000154 0.52762 6.21762
64 3G6N MET ALA SER 0.002392 0.45824 6.28272
65 1RL4 BRR 0.00009546 0.53034 6.38298
66 3DBK RDF 0.0009636 0.44318 6.43564
67 4UCI ADN 0.01505 0.42461 6.43564
68 1ZPD CIT 0.02776 0.40942 6.43564
69 4TMN 0PK 0.003621 0.40232 6.43564
70 1RM8 BAT 0.00000002346 0.71632 6.50888
71 2TCL RO4 0.000000004231 0.66834 6.50888
72 1G27 BB1 0.000008923 0.53202 6.54762
73 2EW5 Y12 0.001321 0.41211 6.62983
74 4WZV E40 0.0000001171 0.57072 6.875
75 2J83 BAT 0.00000376 0.54218 6.93069
76 2OWZ CIT 0.0283 0.40481 6.93069
77 3WV1 WHH 0.00000001614 0.4798 7.01754
78 3E3U NVC 0.000003786 0.56892 7.1066
79 5CHR 4NC 0.01545 0.41889 7.29927
80 4GQL R47 0.00000003163 0.5004 7.54717
81 4O4Z N2O 0.01234 0.41471 7.79221
82 4GAA BES 0.00004647 0.512 7.92079
83 5CX8 TG6 0.01705 0.4204 7.92079
84 3TCG LYS GLY GLU 0.007836 0.41033 7.92079
85 1ZVX FIN 0.00000004416 0.50889 7.97546
86 3ZVS MLI 0.0000001916 0.6752 8.125
87 1MMQ RRS 0.00000001978 0.65665 8.23529
88 2QES ADE 0.01421 0.42091 8.41584
89 3KU0 ADE 0.01417 0.42033 8.41584
90 3AB4 THR 0.01091 0.41956 8.42697
91 2DTJ THR 0.02109 0.40112 8.42697
92 2O66 FLC 0.03255 0.40039 8.88889
93 2Z9I GLY ALA THR VAL 0.01033 0.42635 8.91089
94 2XQ0 BES 0.00003049 0.54785 9.40594
95 1TUU ADP 0.004935 0.442 9.40594
96 4IN9 SER TRP PHE PRO 0.000005821 0.59614 9.63855
97 3SVJ 4LI 0.00008192 0.48013 9.90099
98 4CJN QNZ 0.02786 0.40485 9.90099
99 2DT9 THR 0.01418 0.41382 10.1796
100 1Q3A NGH 0.0000002062 0.65676 10.303
101 4C2C ALA ALA ALA 0.01531 0.40651 10.396
102 1HFS L04 0.00000003926 0.52392 10.625
103 3DWB RDF 0.001219 0.45675 10.8911
104 5NBW 8SK 0.01297 0.40759 11.3861
105 1NU4 MLA 0.0006412 0.53357 14.433
106 1QJI PKF 0.001651 0.44125 16.5
107 5TVF PUT 0.02034 0.41292 16.8317
108 1R6N 434 0.02687 0.40825 17.3267
109 3HY9 098 0.000000004799 0.67483 39.1089
110 2FV5 541 0.000000002633 0.57896 39.1089
111 1BKC INN 0.000000003811 0.71974 39.604
112 3Q2H QHF 0.000000005087 0.67372 48.0198
113 4WKI 3PW 0.00000000007729 0.80061 49.0099
Pocket No.: 2; Query (leader) PDB : 1ATL; Ligand: 0QI; Similar sites found: 27
This union binding pocket(no: 2) in the query (biounit: 1atl.bio3) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZEI CRS 0.01689 0.41433 None
2 2HHP FLC 0.002139 0.42893 2.47525
3 4OKD GLC GLC GLC 0.01981 0.41858 2.47525
4 4WGF HX2 0.04464 0.40126 2.47525
5 2BHW NEX 0.006579 0.45506 2.9703
6 1E4I NFG 0.003788 0.44872 2.9703
7 4IA6 EIC 0.007519 0.438 2.9703
8 4I67 G G G RPC 0.01235 0.41259 3.44828
9 4K90 MLA 0.02897 0.40333 3.46535
10 4FHT DHB 0.01964 0.41361 3.82166
11 2WOR 2AN 0.005672 0.44633 4
12 2OUA AES 0.007017 0.44369 4.25532
13 2O1V ADP 0.01084 0.41539 4.45545
14 5LX9 OLB 0.01234 0.40485 4.45545
15 5F90 GLA GAL 0.02161 0.40033 5.76923
16 5FII PHE 0.02728 0.40418 5.88235
17 3DFR MTX 0.01847 0.40018 6.17284
18 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01231 0.43808 6.93069
19 2FDW D3G 0.01358 0.41477 6.93069
20 1LNX URI 0.02799 0.40563 8.64198
21 1TV5 N8E 0.03729 0.40756 8.91089
22 1TV5 A26 0.02024 0.40201 8.91089
23 1TUU AMP 0.004061 0.44118 9.40594
24 5DQW ADP 0.01384 0.42192 9.40594
25 4V3I ASP LEU THR ARG PRO 0.02658 0.41095 9.40594
26 2HFK E4H 0.01485 0.41724 14.3564
27 2PRG BRL 0.009301 0.40342 23.8636
Pocket No.: 3; Query (leader) PDB : 1ATL; Ligand: 0QI; 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: 1atl.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1ATL; Ligand: 0QI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1atl.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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