Receptor
PDB id Resolution Class Description Source Keywords
2I80 2.19 Å EC: 6.3.2.4 ALLOSTERIC INHIBITION OF STAPHYLOCOCCUS AUREUS D-ALANINE:D-A LIGASE REVEALED BY CRYSTALLOGRAPHIC STUDIES STAPHYLOCOCCUS AUREUS PROTEIN-INHIBITOR COMPLEX LIGASE
Ref.: ALLOSTERIC INHIBITION OF STAPHYLOCOCCUS AUREUS D-ALANINE:D-ALANINE LIGASE REVEALED BY CRYSTALLOGRA STUDIES. PROC.NATL.ACAD.SCI.USA V. 103 15178 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G1L A:400;
B:400;
Valid;
Valid;
none;
none;
Ki = 4 uM
279.686 C12 H13 Cl F3 N O CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2I80 2.19 Å EC: 6.3.2.4 ALLOSTERIC INHIBITION OF STAPHYLOCOCCUS AUREUS D-ALANINE:D-A LIGASE REVEALED BY CRYSTALLOGRAPHIC STUDIES STAPHYLOCOCCUS AUREUS PROTEIN-INHIBITOR COMPLEX LIGASE
Ref.: ALLOSTERIC INHIBITION OF STAPHYLOCOCCUS AUREUS D-ALANINE:D-ALANINE LIGASE REVEALED BY CRYSTALLOGRA STUDIES. PROC.NATL.ACAD.SCI.USA V. 103 15178 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2I80 Ki = 4 uM G1L C12 H13 Cl F3 N O CC(C)(CCl)....
2 2I8C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3N8D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2I80 Ki = 4 uM G1L C12 H13 Cl F3 N O CC(C)(CCl)....
2 2I8C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3N8D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
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 2I80 Ki = 4 uM G1L C12 H13 Cl F3 N O CC(C)(CCl)....
2 2I8C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3N8D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 5BPF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 5C1O - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 5BPH - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 5C1P - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 1EHI - PHY C6 H15 N O7 P2 C[C@@H](C[....
9 1IOW - PHY C6 H15 N O7 P2 C[C@@H](C[....
10 1IOV - POB C6 H15 N O8 P2 CC[C@H](C(....
11 2DLN - PHY C6 H15 N O7 P2 C[C@@H](C[....
12 4L1K - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
13 4ME6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G1L; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 G1L 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I80; Ligand: G1L; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 2i80.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CXI 5TW 0.01013 0.40359 1.47783
2 2PI8 NAG NAG NAG NAG NAG NAG 0.02566 0.40502 2.02899
3 3ITJ FAD 0.03884 0.41008 2.07101
4 1BZL FAD 0.0327 0.43523 2.22222
5 1UWK NAD 0.02994 0.41375 2.22222
6 1UWK URO 0.02994 0.41375 2.22222
7 1RE8 BD2 0.04015 0.40548 2.57143
8 3D9F FAD 0.04573 0.40773 2.77778
9 3D9F N6C 0.04573 0.40773 2.77778
10 1J78 OLA 0.004971 0.40336 2.77778
11 5U5G NAP 0.01779 0.4094 3.05556
12 1WP4 NDP 0.01159 0.41727 3.80623
13 1KRH FAD 0.01493 0.40131 4.73373
14 5MDH NAD 0.0246 0.40116 5.1051
15 3H2B SAH 0.01444 0.402 5.41872
16 1EZ0 NAP 0.02456 0.40484 6.38889
17 1JGS SAL 0.02808 0.40857 9.42029
18 4OOP DUP 0.01003 0.41294 13.253
19 2FR6 CTN 0.01094 0.40592 15.0685
20 3G08 FEE 0.02139 0.42594 16.1616
21 2F5Z FAD 0.04244 0.40502 20.3125
Pocket No.: 2; Query (leader) PDB : 2I80; Ligand: G1L; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2i80.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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