Structure of PDB 7s1a Chain B Binding Site BS01

Receptor Information
>7s1a Chain B (length=218) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTREQVLELFHQRSSTRYYDPTKKISDEDFECILECGRLSPSSVGSEPW
KFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVDV
MARKGLNAEQQQAALTKYKALQEEDMKLLENDRTLFDWCSKQTYIALANM
LTGASALGIDSCPIEGFHYDKMNECLAEEGLFDPQEYAVSVAATFGYRSR
DIAKKSRKGLDEVVKWVG
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)		P44 S45 S46
Binding residue
(residue number reindexed from 1)		P42 S43 S44
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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