Receptor
PDB id Resolution Class Description Source Keywords
3BY9 1.7 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF THE V. CHOLERAE HISTIDINE KINASE DCTB S DOMAIN VIBRIO CHOLERAE HISTIDINE KINASE SENSOR DOMAIN PHOSPHOPROTEIN TRANSFERASECOMPONENT REGULATORY SYSTEM
Ref.: CRYSTAL STRUCTURES OF C4-DICARBOXYLATE LIGAND COMPL SENSOR DOMAINS OF HISTIDINE KINASES DCUS AND DCTB. J.BIOL.CHEM. V. 283 30256 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1;
A:2;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
SIN A:287;
B:288;
Valid;
Valid;
none;
none;
submit data
118.088 C4 H6 O4 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BY9 1.7 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF THE V. CHOLERAE HISTIDINE KINASE DCTB S DOMAIN VIBRIO CHOLERAE HISTIDINE KINASE SENSOR DOMAIN PHOSPHOPROTEIN TRANSFERASECOMPONENT REGULATORY SYSTEM
Ref.: CRYSTAL STRUCTURES OF C4-DICARBOXYLATE LIGAND COMPL SENSOR DOMAINS OF HISTIDINE KINASES DCUS AND DCTB. J.BIOL.CHEM. V. 283 30256 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3BY9 - SIN C4 H6 O4 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3BY9 - SIN C4 H6 O4 C(CC(=O)O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3BY9 - SIN C4 H6 O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 BUA 0.5625 0.611111
5 SLP 0.5625 0.6
6 0L1 0.5625 0.833333
7 GUA 0.5625 0.882353
8 AKG 0.526316 0.833333
9 PML 0.5 0.789474
10 MLA 0.5 0.722222
11 2IT 0.5 0.625
12 SSN 0.473684 0.866667
13 AZ1 0.473684 0.75
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BY9; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3by9.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3BY9; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3by9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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