Structure of PDB 1zxl Chain B Binding Site BS02

Receptor Information
>1zxl Chain B (length=288) 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
STDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDD
Ligand information
Ligand IDJP1
InChIInChI=1S/C17H16Cl2N2O4/c18-11-1-3-16(14(22)9-11)25-15-4-2-12(10-13(15)19)20-17(23)21-5-7-24-8-6-21/h1-4,9-10,22H,5-8H2,(H,20,23)
InChIKeySYRBFAPNWNPMEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(NC(=O)N3CCOCC3)cc2Cl
ACDLabs 10.04O=C(Nc2ccc(Oc1ccc(Cl)cc1O)c(Cl)c2)N3CCOCC3
OpenEye OEToolkits 1.5.0c1cc(c(cc1NC(=O)N2CCOCC2)Cl)Oc3ccc(cc3O)Cl
FormulaC17 H16 Cl2 N2 O4
NameN-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOLINE-4-CARBOXAMIDE
ChEMBLCHEMBL198831
DrugBank
ZINCZINC000028529129
PDB chain1zxl Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zxl 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.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		A217 N218 Y267 Y277 M281 A319 A320 A322 I323
Binding residue
(residue number reindexed from 1)		A121 N122 Y171 Y181 M185 A223 A224 A226 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:1zxl, PDBe:1zxl, PDBj:1zxl
PDBsum1zxl
PubMed16198563
UniProtQ9BH77

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