Structure of PDB 1zxb Chain A Binding Site BS02

Receptor Information
>1zxb Chain A (length=289) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGK
FDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIE
DVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLI
SLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLA
YHLGRNYNIRINTISAGPLKSRAATAINKYTFIDYAIEYSEKYAPLRQKL
LSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDD
Ligand information
Ligand IDTN3
InChIInChI=1S/C14H11Cl2NO3/c1-17-14(19)8-2-4-12(10(16)6-8)20-13-5-3-9(15)7-11(13)18/h2-7,18H,1H3,(H,17,19)
InChIKeyIWVJLENCOIFPGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CNC(=O)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
ACDLabs 10.04Clc2cc(ccc2Oc1ccc(Cl)cc1O)C(=O)NC
OpenEye OEToolkits 1.5.0CNC(=O)c1ccc(c(c1)Cl)Oc2ccc(cc2O)Cl
FormulaC14 H11 Cl2 N O3
Name3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)-N-METHYLBENZAMIDE
ChEMBLCHEMBL197474
DrugBank
ZINCZINC000028562852
PDB chain1zxb Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zxb Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acyl carrier protein reductase. Part 1: 4'-Substituted triclosan derivatives.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		A217 V222 Y267 Y277 A319 A320 I323
Binding residue
(residue number reindexed from 1)		A121 V126 Y171 Y181 A223 A224 I227
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1zxb, PDBe:1zxb, PDBj:1zxb
PDBsum1zxb
PubMed16198563
UniProtQ9BH77

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