Structure of PDB 1zsn Chain A Binding Site BS02

Receptor Information
>1zsn Chain A (length=292) 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
YHLGRNYNIRINTISAGPLKSRAATAINYTFIDYAIEYSEKYAPLRQKLL
STDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRN
Ligand information
Ligand IDTN2
InChIInChI=1S/C12H7Cl2NO4/c13-7-1-3-12(10(16)5-7)19-11-4-2-8(15(17)18)6-9(11)14/h1-6,16H
InChIKeyDEDBMNCDHFNYKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])Cl)Oc2ccc(cc2O)Cl
ACDLabs 10.04Clc2cc(ccc2Oc1ccc(Cl)cc1O)[N+]([O-])=O
CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(cc2Cl)[N+]([O-])=O
FormulaC12 H7 Cl2 N O4
Name5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL
ChEMBLCHEMBL370595
DrugBank
ZINCZINC000096309556
PDB chain1zsn 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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PDB1zsn 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.
Resolution2.992 Å
Binding residue
(original residue number in PDB)		A217 N218 A219 V222 Y267 Y277 A319 A320
Binding residue
(residue number reindexed from 1)		A121 N122 A123 V126 Y171 Y181 A223 A224
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:1zsn, PDBe:1zsn, PDBj:1zsn
PDBsum1zsn
PubMed16198563
UniProtQ9BH77

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