Structure of PDB 3bem Chain B Binding Site BS02

Receptor Information
>3bem Chain B (length=210) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHMAEFTHLVNERRSASNFLSGHPITKEDLNEMFELVALAPSAFNLQH
TKYVTVLDQDVKEKLKQAANGQYKVVSSSAVLLVLGDKQAYQQAADIYEG
LKVLGILNKQEYDHMVQDTVSFYENRGEQFKRDEAIRNASLSAMMFMLSA
AAAGWDTCPMIGFDAEAVKRILNIDDQFEVVMMITIGKEKTESRRPRGYR
KPVNEFVEYM
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain3bem Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bem Crystal structure of putative nitroreductase ydfN (2632848) from Bacillus subtilis at 1.65 A resolution
Resolution1.65 Å
Binding residue
(original residue number in PDB)		R11 R12 S13 Q68 K70 C154 P155 M156 I157 G158 R193 R196
Binding residue
(residue number reindexed from 1)		R15 R16 S17 Q72 K74 C158 P159 M160 I161 G162 R197 R200
Annotation score4
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0009056 catabolic process
GO:0009636 response to toxic substance
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3bem, PDBe:3bem, PDBj:3bem
PDBsum3bem
PubMed
UniProtP96692|MHQN_BACSU Putative NAD(P)H nitroreductase MhqN (Gene Name=mhqN)

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