Receptor
PDB id Resolution Class Description Source Keywords
4GQN 1.85 Å EC: 2.5.1.9 CRYSTALLOGRAPHIC STRUCTURE OF TRIMERIC RIBOFLAVIN SYNTHASE F BRUCELLA ABORTUS IN COMPLEX WITH 5-NITRO-6-(D-RIBITYLAMINO)3 H) PYRIMIDINEDIONE BRUCELLA ABORTUS TRANSFERASE BETA BARREL ALPHA + BETA PROTEIN RIBOFLAVIN BIOSYNTHESIS
Ref.: CRYSTALLOGRAPHIC AND KINETIC STUDY OF RIBOFLAVIN SY FROM BRUCELLA ABORTUS, A CHEMOTHERAPEUTIC TARGET WI ENHANCED INTRINSIC FLEXIBILITY. ACTA CRYSTALLOGR.,SECT.D V. 70 1419 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
INI A:302;
C:302;
A:301;
B:302;
C:301;
B:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
306.229 C9 H14 N4 O8 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G6I 1.78 Å EC: 2.5.1.9 CRYSTALLOGRAPHIC STRUCTURE OF TRIMERIC RIBOFLAVIN SYNTHASE F BRUCELLA ABORTUS IN COMPLEX WITH ROSEOFLAVIN BRUCELLA ABORTUS TRANSFERASE BETA BARREL ALPHA + BETA PROTEIN RIBOFLAVIN BIOSYNTHESIS
Ref.: CRYSTALLOGRAPHIC AND KINETIC STUDY OF RIBOFLAVIN SY FROM BRUCELLA ABORTUS, A CHEMOTHERAPEUTIC TARGET WI ENHANCED INTRINSIC FLEXIBILITY. ACTA CRYSTALLOGR.,SECT.D V. 70 1419 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4GQN - INI C9 H14 N4 O8 C([C@@H]([....
2 4G6I - RS3 C18 H23 N5 O6 Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4GQN - INI C9 H14 N4 O8 C([C@@H]([....
2 4G6I - RS3 C18 H23 N5 O6 Cc1cc2c(cc....
50% 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 1KZL - CRM C14 H18 N4 O9 C(CC(=O)O)....
2 4GQN - INI C9 H14 N4 O8 C([C@@H]([....
3 4G6I - RS3 C18 H23 N5 O6 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: INI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 INI 1 1
2 LMZ 0.52381 0.914286
3 2LJ 0.464789 0.797297
4 5YL 0.434211 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4g6i.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3A3B RBF 49.4737
2 3A3B FMN 49.4737
Pocket No.: 2; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4g6i.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3A3B RBF 49.4737
2 3A3B FMN 49.4737
Pocket No.: 3; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 4g6i.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3A3B RBF 49.4737
2 3A3B FMN 49.4737
Pocket No.: 4; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 4g6i.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 3A3B RBF 49.4737
2 3A3B FMN 49.4737
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