Structure of PDB 6wt2 Chain B Binding Site BS03

Receptor Information
>6wt2 Chain B (length=221) Species: 122587 (Neisseria meningitidis Z2491) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTVLDREQVLSAFKNRKSCRHYDAARKISAEDFQFILELGRLSPSSVGSE
PWQFVVVQNPEIRQAIKPFSWGMADALDTASHLVVFLAKKNARFDSPFML
ESLKRRGVTEPDAMAKSLARYQAFQADDIKILDDSRALFDWCCRQTYIAL
GNMMTGAAMAGIDSCPVEGFNYADMERVLSGQFGLFDAAEWGVSVAATFG
YRVQEIATKARRPLEETVIWA
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 chain6wt2 Chain B Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6wt2 Crystal Structure of Putative NAD(P)H-Flavin Oxidoreductase from Neisseria meningitidis
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R16 S18 R20 G72 C165 P166 V167 E168 G169 K209 R211
Binding residue
(residue number reindexed from 1)		R16 S18 R20 G72 C165 P166 V167 E168 G169 K209 R211
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R20 A76 E168
Catalytic site (residue number reindexed from 1) R20 A76 E168
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
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:6wt2, PDBe:6wt2, PDBj:6wt2
PDBsum6wt2
PubMed35195438
UniProtA0A0U1RIB4

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