Structure of PDB 7s1a Chain A Binding Site BS01

Receptor Information
>7s1a Chain A (length=219) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQLTREQVLELFHQRSSTRYYDPTKKISDEDFECILECGRLSPSSVGSEP
WKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVD
VMARKGLNAEQQQAALTKYKALQEEDMKLLENDRTLFDWCSKQTYIALAN
MLTGASALGIDSCPIEGFHYDKMNECLAEEGLFDPQEYAVSVAATFGYRS
RDIAKKSRKGLDEVVKWVG
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 chain7s1a Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7s1a Crystal structure of putative NAD(P)H-flavin oxidoreductase from Haemophilus influenzae Rd KW20
Resolution1.97 Å
Binding residue
(original residue number in PDB)		R16 S17 S18 R20 G72 C164 P165 I166 E167 G168 K207 R209
Binding residue
(residue number reindexed from 1)		R15 S16 S17 R19 G71 C163 P164 I165 E166 G167 K206 R208
Annotation score4
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046857 oxidoreductase activity, acting on other nitrogenous compounds as donors, with NAD or NADP as acceptor
Biological Process
GO:0046256 2,4,6-trinitrotoluene catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7s1a, PDBe:7s1a, PDBj:7s1a
PDBsum7s1a
PubMed35195438
UniProtQ57431|Y1278_HAEIN Putative NAD(P)H nitroreductase (Gene Name=HI_1278)

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