Structure of PDB 1akq Chain A Binding Site BS01
Receptor Information
>1akq Chain A (length=147) Species:
882
(Nitratidesulfovibrio vulgaris str. Hildenborough) [
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PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFD
LVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYF
CGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI
Ligand information
Ligand ID
FMN
InChI
InChI=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
InChIKey
FVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01
N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
Formula
C17 H21 N4 O9 P
Name
FLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBL
CHEMBL1201794
DrugBank
DB03247
ZINC
ZINC000003831425
PDB chain
1akq Chain A Residue 149 [
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Receptor-Ligand Complex Structure
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PDB
1akq
Crystallographic investigation of the role of aspartate 95 in the modulation of the redox potentials of Desulfovibrio vulgaris flavodoxin.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
S10 T11 T12 N14 T15 S58 T59 W60 D62 C93 G94 A95 Y98 Y100 F101
Binding residue
(residue number reindexed from 1)
S9 T10 T11 N13 T14 S57 T58 W59 D61 C92 G93 A94 Y97 Y99 F100
Annotation score
4
Binding affinity
MOAD
: Kd=0.79nM
PDBbind-CN
: -logKd/Ki=9.10,Kd=0.79nM
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:1akq
,
PDBe:1akq
,
PDBj:1akq
PDBsum
1akq
PubMed
12206666
UniProt
P00323
|FLAV_NITV2 Flavodoxin (Gene Name=DVU_2680)
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