Receptor
PDB id Resolution Class Description Source Keywords
1O69 1.84 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A PLP-DEPENDENT ENZYME CAMPYLOBACTER JEJUNI STRUCTURAL GENOMICS UNKNOWN FUNCTION
Ref.: STRUCTURAL ANALYSIS OF A SET OF PROTEINS RESULTING BACTERIAL GENOMICS PROJECT PROTEINS V. 60 787 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:403;
B:403;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
X04 A:402;
B:395;
Valid;
Valid;
none;
none;
submit data
262.157 C8 H11 N2 O6 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O69 1.84 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A PLP-DEPENDENT ENZYME CAMPYLOBACTER JEJUNI STRUCTURAL GENOMICS UNKNOWN FUNCTION
Ref.: STRUCTURAL ANALYSIS OF A SET OF PROTEINS RESULTING BACTERIAL GENOMICS PROJECT PROTEINS V. 60 787 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4ZTC - 4RA C25 H36 N5 O20 P3 Cc1c(c(c(c....
2 1O69 - X04 C8 H11 N2 O6 P Cc1c(c(c(c....
3 1O61 - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 4ZTC - 4RA C25 H36 N5 O20 P3 Cc1c(c(c(c....
2 1O69 - X04 C8 H11 N2 O6 P Cc1c(c(c(c....
3 1O61 - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4ZTC - 4RA C25 H36 N5 O20 P3 Cc1c(c(c(c....
2 1O69 - X04 C8 H11 N2 O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: X04; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 X04 1 1
2 PLP 0.431034 0.851852
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O69; Ligand: X04; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1o69.bio1) has 51 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1O69; Ligand: X04; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 1o69.bio1) has 52 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EI9 PL6 0.01284 0.40925 4.31472
2 2R2N PMP 0.0008671 0.49524 6.34518
3 3QIN P1Y 0.04475 0.40528 28.6667
4 5W70 9YM 0.00000008343 0.42724 29.4416
5 4K2M O1G 0.00000003209 0.43913 29.9492
6 5K8B PDG 0.0000001988 0.4239 31.7259
7 4ZAH T5K 0.000001096 0.43016 34.7716
8 5W71 9YM 0.000000000007288 0.63118 36.2944
9 5W71 PLP 0.00000001191 0.43205 36.2944
10 3B8X G4M 0.00004216 0.4117 41.0256
11 2PO3 T4K 0.000004541 0.43432 42.3858
12 3FRK TQP 0.000002192 0.43251 49.5979
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