Receptor
PDB id Resolution Class Description Source Keywords
5A5W 1.6 Å EC: 5.3.1.16 CRYSTAL STRUCTURE OF SALMONELLA ENTERICA HISA D7N D176A WITH SALMONELLA ENTERICA ISOMERASE HISTIDINE BIOSYNTHESIS PROFAR
Ref.: TWO-STEP LIGAND BINDING IN A BETA/ALPHA8 BARREL ENZ SUBSTRATE-BOUND STRUCTURES SHED NEW LIGHT ON THE CA CYCLE OF HISA J.BIOL.CHEM. V. 290 24657 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GUO A:1246;
Valid;
none;
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577.331 C15 H25 N5 O15 P2 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A5W 1.6 Å EC: 5.3.1.16 CRYSTAL STRUCTURE OF SALMONELLA ENTERICA HISA D7N D176A WITH SALMONELLA ENTERICA ISOMERASE HISTIDINE BIOSYNTHESIS PROFAR
Ref.: TWO-STEP LIGAND BINDING IN A BETA/ALPHA8 BARREL ENZ SUBSTRATE-BOUND STRUCTURES SHED NEW LIGHT ON THE CA CYCLE OF HISA J.BIOL.CHEM. V. 290 24657 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5AB3 - 2ER C15 H25 N5 O15 P2 c1nc(c(n1[....
2 5G4W - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
3 5A5W - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
4 5AHF - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5AB3 - 2ER C15 H25 N5 O15 P2 c1nc(c(n1[....
2 5G4W - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
3 5A5W - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
4 5AHF - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Y88 - 2ER C15 H25 N5 O15 P2 c1nc(c(n1[....
2 2Y85 - 137 C12 H18 N O9 P c1ccc(c(c1....
3 5AB3 - 2ER C15 H25 N5 O15 P2 c1nc(c(n1[....
4 5G4W - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
5 5A5W - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
6 5AHF - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GUO; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 GUO 1 1
2 AMZ 0.552941 0.971429
3 FAI 0.550562 0.971429
4 JLN 0.5 0.943662
5 C2R 0.5 0.957747
6 NIA 0.472527 0.87013
7 2ER 0.472222 0.958904
8 71V 0.458333 0.8125
9 RBZ 0.431579 0.8
10 OK8 0.428571 0.931507
11 AIR 0.426966 0.928571
12 7RA 0.42268 0.853333
13 A 0.421053 0.864865
14 AMP 0.421053 0.864865
15 1PR 0.419643 0.894737
16 6MZ 0.418367 0.828947
17 G 0.415842 0.932432
18 5GP 0.415842 0.932432
19 RVP 0.413043 0.875
20 7RP 0.412371 0.824324
21 IMP 0.41 0.931507
22 RMB 0.408163 0.797297
23 P2P 0.408163 0.802632
24 AAM 0.408163 0.864865
25 1RB 0.40625 0.808219
26 93A 0.405941 0.807229
27 2SA 0.401869 0.857143
28 PMO 0.4 0.776316
Similar Ligands (3D)
Ligand no: 1; Ligand: GUO; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A5W; Ligand: GUO; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5a5w.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1OX5 1PR 41.8972
2 4EWN 0VR 41.8972
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