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Structure of PDB 3f4b Chain C Binding Site BS02

Receptor Information
>3f4b Chain C (length=282) Species: 5821 (Plasmodium berghei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEICFIAGVGDSNGYGWGIAKELSKRNVKVIFGVWPPVYNIFIKNLESGK
FDKDMIIRMQILDVLPLDAGFDNYDDIDEDTKNNKRYNNLKNYSIEEVAN
LIYNKYGKISMLVHSLANGREVQKSLLDTSRDGYLDAISKSSYSLISLCK
HFCKFMNSGGSVVSLTYQASQKVVPGYGGGMSSAKAALESDTRVLAYYLG
RKYNIRINTISAGPLKSRAATAISFIDYAIDYSEKYAPLKKKLLSTDVGS
VASFLLSKESSAVTGQTIYVDNGLNIMFGPDD
Ligand information
Ligand IDTCL
InChIInChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
InChIKeyXEFQLINVKFYRCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O
OpenEye OEToolkits 1.5.0c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl
CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
FormulaC12 H7 Cl3 O2
NameTRICLOSAN
ChEMBLCHEMBL849
DrugBankDB08604
ZINCZINC000000002216
PDB chain3f4b Chain C Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3f4b The fatty acid biosynthesis enzyme FabI plays a key role in the development of liver-stage malarial parasites.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		A202 N203 G204 Y252 Y262 A305
Binding residue
(residue number reindexed from 1)		A117 N118 G119 Y167 Y177 A220
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y262 K270
Catalytic site (residue number reindexed from 1) Y177 K185
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

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