Structure of PDB 8ajx Chain A Binding Site BS01

Receptor Information
>8ajx Chain A (length=240) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTPTIELICGHRSIRHFTDEPISEAQREAIINSARATSSSSFLQCSSIIR
ITDKALREELVTLTGGQKHVAQAAEFWVFCADFNRHLQICPDAQLGLAEQ
LLLGVVDTAMMAQNALIAAESLGLGGVYIGGLRNNIEAVTKLLKLPQHVL
PLFGLCLGWPADNPDLKPRLPASILVHENSYQPLDKGALAQYDEQLAEYY
LTRGSNNRRDTWSDHIRRTIIKESRPFILDYLHKQGWATR
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 chain8ajx Chain A Residue 301 [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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PDB8ajx Oxygen-insensitive nitroreductase E. coli NfsA, but not NfsB, is inhibited by fumarate.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		H11 R12 S13 R15 Q67 Y128 I129 G130 R169
Binding residue
(residue number reindexed from 1)		H11 R12 S13 R15 Q67 Y128 I129 G130 R169
Annotation score4
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0005515 protein binding
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0034567 chromate reductase activity
GO:0042803 protein homodimerization activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8ajx, PDBe:8ajx, PDBj:8ajx
PDBsum8ajx
PubMed36443029
UniProtP17117|NFSA_ECOLI Oxygen-insensitive NADPH nitroreductase (Gene Name=nfsA)

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