Structure of PDB 1vrw Chain A Binding Site BS01
Receptor Information
>1vrw Chain A (length=289) Species:
5833
(Plasmodium falciparum) [
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EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGK
FDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIE
DVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLI
SLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLA
YHLGRNYNIRINTISAGPLKSRAATAINKYTFIDYAIEYSEKYAPLRQKL
LSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDD
Ligand information
Ligand ID
NAI
InChI
InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
Formula
C21 H29 N7 O14 P2
Name
1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBL
CHEMBL1234616
DrugBank
DB00157
ZINC
ZINC000008215403
PDB chain
1vrw Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
1vrw
Structural Elucidation of the Specificity of the Antibacterial Agent Triclosan for Malarial Enoyl Acyl Carrier Protein Reductase
Resolution
2.4 Å
Binding residue
(original residue number in PDB)
G106 G110 Y111 W131 D168 A169 S215 L216 A217 N218 L265 T266 Y267 K285 A312 P314 L315 S317 A319
Binding residue
(residue number reindexed from 1)
G10 G14 Y15 W35 D72 A73 S119 L120 A121 N122 L169 T170 Y171 K189 A216 P218 L219 S221 A223
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
Y277 K285
Catalytic site (residue number reindexed from 1)
Y181 K189
Enzyme Commision number
1.3.1.9
: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318
enoyl-[acyl-carrier-protein] reductase (NADH) activity
Biological Process
GO:0006633
fatty acid biosynthetic process
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1vrw
,
PDBe:1vrw
,
PDBj:1vrw
PDBsum
1vrw
PubMed
11792710
UniProt
Q9BH77
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