Structure of PDB 4gqn Chain B Binding Site BS03

Receptor Information
>4gqn Chain B (length=205) Species: 235 (Brucella abortus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFTGIITDIGKVDRVKPLNEGVLLRIETAYDPETIELGASIACSGVCLTV
VALPEKGSNARWFEVEAWEEALRLTTISSWQSGRKINLERSLKLGDEMGG
HLVFGHVDGQAEIVERKDEGDAVRFTLRAPEELAPFIAQKGSVALDGTSL
TVNGVNANEFDVLLIRHSLEVTTWGERKAGDKVNIEIDQLARYAARLAQY
QKLEH
Ligand information
Ligand IDINI
InChIInChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1
InChIKeyKSKGHNZSCSCHEQ-RPDRRWSUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(C(=O)NC(=O)N1)[N+]([O-])=O
ACDLabs 10.04O=C1NC(NCC(O)C(O)C(O)CO)=C(C(=O)N1)[N+]([O-])=O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CNC1=C(C(=O)NC(=O)N1)[N+]([O-])=O
FormulaC9 H14 N4 O8
Name5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE
ChEMBL
DrugBankDB04162
ZINC
PDB chain4gqn Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4gqn Crystallographic and kinetic study of riboflavin synthase from Brucella abortus, a chemotherapeutic target with an enhanced intrinsic flexibility.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G4 I5 I6 T148 S149 L150 T151 L163 L164 I165 S168
Binding residue
(residue number reindexed from 1)		G4 I5 I6 T148 S149 L150 T151 L163 L164 I165 S168
Annotation score1
External links