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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0QI A:301;
B:311;
Valid;
Valid;
none;
none;
Ki = 0.52 uM
339.45 C17 H25 N O4 S CC(C)...
CA A:403;
B:404;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
ZN A:401;
B:402;
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 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....
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: 0QI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 0QI 1 1
2 HTA 0.5 0.690909
3 D66 0.5 0.77551
4 0A1 0.409836 0.659091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ATL; Ligand: 0QI; Similar sites found with APoc: 171
This union binding pocket(no: 1) in the query (biounit: 1atl.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5M36 9SZ None
2 3BIB PSF None
3 3RV5 DXC None
4 2VWA PTY None
5 1ZEI CRS None
6 3KO0 TFP None
7 5M37 9SZ None
8 3HCH RSM None
9 6BOC RIM None
10 3AQT RCO 0.990099
11 5NM7 GLY 1.48515
12 3G5K BB2 1.63934
13 5YIZ EF2 1.8018
14 5YJ0 EF2 1.8018
15 4DV8 0LX 1.9802
16 5OFW 9TW 1.9802
17 3RET SAL 1.9802
18 3RET PYR 1.9802
19 2UW1 GVM 1.9802
20 4I90 CHT 1.9802
21 4FBL SPD 1.9802
22 3KP6 SAL 1.98676
23 3N7S 3N7 2.08333
24 1S17 GNR 2.22222
25 5UGW GSH 2.28571
26 3B9Z CO2 2.47525
27 1ZGA HMK 2.47525
28 4DE2 DN3 2.47525
29 3VOZ 04A 2.47525
30 4JE7 BB2 2.53807
31 1WS1 BB2 2.5641
32 4DR9 BB2 2.60417
33 5KD8 TNR 2.9703
34 1J1R ADE 2.9703
35 2YIV YIV 2.9703
36 4LH7 NMN 2.9703
37 6CGN DA 2.9703
38 2YVK MRU 2.9703
39 4HZO COA 2.9703
40 2GBB CIT 3.20513
41 2OKL BB2 3.24324
42 3UWB BB2 3.24675
43 1NJJ GET 3.46535
44 4AR8 IP8 GLY PRO ALA 3.46535
45 4KX8 L2O VAL VAL ASP 3.46535
46 5L44 K26 3.46535
47 5A4W QCT 3.46535
48 5A0R ACE GLU VAL ASN PRO 3.53535
49 6CS8 F9Y 3.63036
50 1LQY BB2 3.80435
51 3O01 DXC 3.9604
52 1Y79 LYS TRP 3.9604
53 1NE7 16G 3.9604
54 5KDX GAL TNR 3.9604
55 1SJD NPG 3.9604
56 3C88 ARG ARG GLY CYS NH2 3.9604
57 4JD0 1KH 3.9604
58 3ETG GTP 3.9604
59 1DLL LAT 3.9604
60 1XQP 8HG 3.9604
61 5XG5 A2G 4.13793
62 5V4R MGT 4.32099
63 1ONI BEZ 4.34783
64 5JF2 SF7 4.45545
65 5KDS A2G THR ALA PRO GLY GLY NAG SIA 4.45545
66 4UMJ BFQ 4.45545
67 5LX9 OLB 4.45545
68 4BXK 1IU 4.45545
69 5LWY OLB 4.45545
70 4B52 RDF 4.45545
71 5G48 1FL 4.45545
72 6H8S FSZ 4.45545
73 4WH9 3M8 4.91803
74 2ZXG S23 4.9505
75 5O7E 9NB 4.9505
76 4QHP 32Q 4.9505
77 1MRH FMC 4.9505
78 5L2R LMR 4.9505
79 4Q0A 4OA 4.9505
80 4GLW NMN 4.9505
81 2YB9 HA0 4.9505
82 5MTE BB2 5.10949
83 1Q1Y BB2 5.2356
84 1FBL HTA 5.44554
85 1ZED PNP 5.44554
86 6E0D XXX 5.44554
87 3GD8 GOL 5.44554
88 5F90 GLA GAL BGC 5VQ 5.76923
89 2V57 PRL 5.78947
90 4CS9 AMP 5.82011
91 5FII PHE 5.88235
92 3HBV ALA LYS ALA SER GLN ALA ALA 5.94059
93 2NV2 GLN 5.94059
94 6FA4 D1W 5.94059
95 4CA5 3EF 5.94059
96 1KAP GLY SER ASN SER 5.94059
97 3M6P BB2 6.21762
98 3G6N MET ALA SER 6.28272
99 1RL4 BRR 6.38298
100 4UCI ADN 6.43564
101 5Z3I ADE 6.43564
102 4TMN 0PK 6.43564
103 1ZPD CIT 6.43564
104 2TCL RO4 6.50888
105 1RM8 BAT 6.50888
106 1G27 BB1 6.54762
107 2EW5 Y12 6.62983
108 4WZV E40 6.875
109 2J83 BAT 6.93069
110 5W7B MYR 6.93069
111 2OWZ CIT 6.93069
112 3WV1 WHH 7.01754
113 3E3U NVC 7.1066
114 5CHR 4NC 7.29927
115 4O4Z N2O 7.79221
116 4GAA BES 7.92079
117 5CX8 TG6 7.92079
118 5OLK DTP 7.92079
119 3TCG LYS GLY GLU 7.92079
120 4MRP GSH 7.92079
121 3NB0 G6P 7.92079
122 1ZVX FIN 7.97546
123 3ZVS MLI 8.125
124 1MMQ RRS 8.23529
125 2QES ADE 8.41584
126 3KU0 ADE 8.41584
127 5C9P FUC 8.41584
128 3AB4 THR 8.42697
129 2DTJ THR 8.42697
130 2O66 FLC 8.88889
131 2Z9I GLY ALA THR VAL 8.91089
132 4ZW3 4S9 9.40594
133 1TUU ADP 9.40594
134 2XQ0 BES 9.40594
135 4IN9 SER TRP PHE PRO 9.63855
136 4EOX 0S5 9.90099
137 4CJN QNZ 9.90099
138 6BTN E8M 9.90099
139 2DT9 THR 10.1796
140 1Q3A NGH 10.303
141 2VJ8 HA2 10.396
142 4C2C ALA ALA ALA 10.396
143 1HFS L04 10.625
144 5ZI7 GLU 10.8911
145 3DWB RDF 10.8911
146 3KIF GDL 11.3208
147 5NBW 8SK 11.3861
148 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 11.8812
149 2A19 ANP 12.3762
150 2Y69 CHD 12.8713
151 1OFL ASG GCD 12.8713
152 3W6G FLC 13.8614
153 1NU4 MLA 14.433
154 5Z84 CHD 15.2542
155 5ZCO CHD 15.2542
156 5W97 CHD 15.2542
157 2YPO PHE 15.3465
158 2E2P ADP 15.8416
159 1QJI PKF 16.5
160 5TVF PUT 16.8317
161 6CS9 PIO 17.0732
162 1R6N 434 17.3267
163 6GMN F4E 17.9012
164 1T0S BML 19.7674
165 5C9J DAO 20.202
166 5IM3 DTP 21.2871
167 2PRG BRL 23.8636
168 2FV5 541 39.1089
169 1BKC INN 39.604
170 3Q2H QHF 48.0198
171 4WKI 3PW 49.0099
Pocket No.: 2; Query (leader) PDB : 1ATL; Ligand: 0QI; Similar sites found with APoc: 41
This union binding pocket(no: 2) in the query (biounit: 1atl.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2HHP FLC 2.47525
2 3KB6 LAC 2.47525
3 4OKD GLC GLC GLC 2.47525
4 4WGF HX2 2.47525
5 2BHW NEX 2.9703
6 1E4I NFG 2.9703
7 4IA6 EIC 2.9703
8 4I67 G G G RPC 3.44828
9 6CB2 OLC 3.46535
10 6BMS POV 3.46535
11 1JXN MFU 3.46535
12 4K90 MLA 3.46535
13 4FHT DHB 3.82166
14 3X01 AMP 3.9604
15 2WOR 2AN 4
16 2OUA AES 4.25532
17 2O1V ADP 4.45545
18 2Z48 NGA 4.45545
19 5AZC PGT 5.44554
20 5F90 GLA GAL 5.76923
21 2BQP GLC 5.94059
22 4P6X HCY 5.94059
23 3DFR MTX 6.17284
24 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.93069
25 2FDW D3G 6.93069
26 6BR8 6OU 7.92079
27 1LNX URI 8.64198
28 1TV5 N8E 8.91089
29 1TV5 A26 8.91089
30 1TUU AMP 9.40594
31 5DQW ADP 9.40594
32 4V3I ASP LEU THR ARG PRO 9.40594
33 1CT9 GLN 9.40594
34 4G86 BNT 9.90099
35 4V1F BQ1 11.6279
36 2GJ5 VD3 12.3457
37 2HFK E4H 14.3564
38 4LSJ LSJ 17.3267
39 4OGQ 7PH 20.6897
40 4MG9 27K 46.1538
41 4MGA 27L 46.1538
Pocket No.: 3; Query (leader) PDB : 1ATL; Ligand: 0QI; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1ATL; Ligand: 0QI; Similar sites found with APoc: 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 Sequence Similarity
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