Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RS3 C:301;
B:301;
A:301;
A:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
405.405 C18 H23 N5 O6 Cc1cc...
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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: RS3; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 RS3 1 1
2 RBF 0.74026 0.942029
3 FMN 0.571429 0.831169
4 DLZ 0.506173 0.837838
5 1VY 0.488095 0.824324
6 RFL 0.485075 0.809524
7 RLP 0.425532 0.789474
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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