Structure of PDB 3azb Chain D Binding Site BS01

Receptor Information
>3azb Chain D (length=140) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTSIDIEDIKKILPHRYPFLLVDKVIYMQPNKTIIGLKQVSTNEPFFNGH
FPQKQIMPGVLQIEALAQLAGILCLKSDDSQKNNLFLFAGVDGVRWKKPV
LPGDTLTMQANLISFKIAKLSGVGYVNGKVVINISEMTFA
Ligand information
Ligand IDKM1
InChIInChI=1S/C16H11Cl2NO/c17-12-4-1-3-11(9-12)10-20-15-7-6-14(18)13-5-2-8-19-16(13)15/h1-9H,10H2
InChIKeyBIHPUIBBWFPTCY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Clc1cccc(COc2ccc(Cl)c3cccnc23)c1
ACDLabs 12.01Clc1cccc(c1)COc2ccc(Cl)c3cccnc23
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)COc2ccc(c3c2nccc3)Cl
FormulaC16 H11 Cl2 N O
Name5-chloro-8-[(3-chlorobenzyl)oxy]quinoline
ChEMBL
DrugBank
ZINCZINC000095920708
PDB chain3azb Chain D Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3azb Structural basis for the functional and inhibitory mechanisms of beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Plasmodium falciparum
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L96 P97 H98 A150 Q151 G154 N167 F169 L170 F171 F226
Binding residue
(residue number reindexed from 1)		L13 P14 H15 A67 Q68 G71 N84 F86 L87 F88 F139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.92,IC50=12uM
Enzymatic activity
Catalytic site (original residue number in PDB) H133 I139 G142 V143 E147
Catalytic site (residue number reindexed from 1) H50 I56 G59 V60 E64
Enzyme Commision number 4.2.1.59: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
Gene Ontology
Molecular Function
GO:0016836 hydro-lyase 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:3azb, PDBe:3azb, PDBj:3azb
PDBsum3azb
PubMed21843645
UniProtQ965D7

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