Structure of PDB 1akr Chain A Binding Site BS01

Receptor Information
>1akr 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
LVLLGCSTWADDSIELQDDFIPLFDSLEETGAQGRKVACFGCGDSSYEYF
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 chain1akr Chain A Residue 149 [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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PDB1akr Modulation of the redox potentials of FMN in Desulfovibrio vulgaris flavodoxin: thermodynamic properties and crystal structures of glycine-61 mutants.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		S10 T11 T12 G13 N14 T15 S58 T59 W60 A61 C93 G94 D95 Y98 F101
Binding residue
(residue number reindexed from 1)		S9 T10 T11 G12 N13 T14 S57 T58 W59 A60 C92 G93 D94 Y97 F100
Annotation score4
Binding affinityMOAD: Kd=0.82nM
PDBbind-CN: -logKd/Ki=9.09,Kd=0.82nM
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:1akr, PDBe:1akr, PDBj:1akr
PDBsum1akr
PubMed9622492
UniProtP00323|FLAV_NITV2 Flavodoxin (Gene Name=DVU_2680)

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