Structure of PDB 1aku Chain A Binding Site BS01

Receptor Information
>1aku Chain A (length=147) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFD
LVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYF
CGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI
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 chain1aku Chain A Residue 150 [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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PDB1aku Crystallographic investigation of the role of aspartate 95 in the modulation of the redox potentials of Desulfovibrio vulgaris flavodoxin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S10 T11 T12 N14 T15 S58 T59 W60 G61 C93 G94 A95 Y98 Y100 F101
Binding residue
(residue number reindexed from 1)		S9 T10 T11 N13 T14 S57 T58 W59 G60 C92 G93 A94 Y97 Y99 F100
Annotation score4
Binding affinityMOAD: Kd=746nM
PDBbind-CN: -logKd/Ki=6.13,Kd=746nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0010181 FMN binding

View graph for
Molecular Function
External links
PDB RCSB:1aku, PDBe:1aku, PDBj:1aku
PDBsum1aku
PubMed12206666
UniProtP00323|FLAV_NITV2 Flavodoxin (Gene Name=DVU_2680)

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