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 D66 0.5 0.77551
3 HTA 0.5 0.690909
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: 1
This union binding pocket(no: 1) in the query (biounit: 1atl.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1BKC INN 39.604
Pocket No.: 2; Query (leader) PDB : 1ATL; Ligand: 0QI; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 1atl.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1RM8 BAT 6.50888
2 1BKC INN 39.604
3 1BKC INN 39.604
4 1BKC INN 39.604
5 1BKC INN 39.604
6 4WKI 3PW 49.0099
Pocket No.: 3; Query (leader) PDB : 1ATL; Ligand: 0QI; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 1atl.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1RM8 BAT 6.50888
2 1BKC INN 39.604
3 1BKC INN 39.604
4 1BKC INN 39.604
5 1BKC INN 39.604
6 4WKI 3PW 49.0099
Pocket No.: 4; Query (leader) PDB : 1ATL; Ligand: 0QI; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 1atl.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1RM8 BAT 6.50888
2 1BKC INN 39.604
3 1BKC INN 39.604
4 1BKC INN 39.604
5 4WKI 3PW 49.0099
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