Structure of PDB 7s14 Chain C Binding Site BS01

Receptor Information
>7s14 Chain C (length=220) Species: 281310 (Haemophilus influenzae 86-028NP) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTQLTREQVLELFHQRSSTRYYDPAKKISDEDFECILECGRLSPSSVGSE
PWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFV
DVMARKGLNAEQQQAALAKYKALQEEDMKLLENDRTLFDWCSKQTYIALA
NMLTGASALGIDSCPIEGFHYDKMNECLAEEGLFDPQEYAVSVAATFGYR
SRDIAKKSRKGLDEVVRWVG
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 chain7s14 Chain C 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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PDB7s14 Crystal structure of putative NAD(P)H-flavin oxidoreductase from Haemophilus influenzae 86-028NP
Resolution1.65 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)		R16 S17 S18 R20 G72 C164 P165 I166 E167 G168 K207 R209
Annotation score4
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
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:7s14, PDBe:7s14, PDBj:7s14
PDBsum7s14
PubMed35195438
UniProtQ4QJZ7

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