Structure of PDB 3az9 Chain D Binding Site BS01

Receptor Information
>3az9 Chain D (length=144) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTSIDIEDIKKILPHRYPFLLVDKVIYMQPNKTIIGLKQVSTNEPFFNGH
FPQKQIMPGVLQIEALAQLAGILCLKSDDSQKNNLFLFAGVDGVRWKKPV
LPGDTLTMQANLISFKSSLGIAKLSGVGYVNGKVVINISEMTFA
Ligand information
Ligand IDK91
InChIInChI=1S/C15H9Cl2NO2/c16-9-3-5-12(19)14(8-9)20-13-6-4-11(17)10-2-1-7-18-15(10)13/h1-8,19H
InChIKeyPXDPCRTVJVDTRN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc2c(ccc(c2nc1)Oc3cc(ccc3O)Cl)Cl
CACTVS 3.370Oc1ccc(Cl)cc1Oc2ccc(Cl)c3cccnc23
ACDLabs 12.01Clc3cc(Oc1ccc(Cl)c2cccnc12)c(O)cc3
FormulaC15 H9 Cl2 N O2
Name4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol
ChEMBLCHEMBL222361
DrugBank
ZINC
PDB chain3az9 Chain C Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3az9 Structural basis for the functional and inhibitory mechanisms of beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Plasmodium falciparum
Resolution2.75 Å
Binding residue
(original residue number in PDB)		H133 P141 G142 V143
Binding residue
(residue number reindexed from 1)		H50 P58 G59 V60
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.00,Kd~1uM
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:3az9, PDBe:3az9, PDBj:3az9
PDBsum3az9
PubMed21843645
UniProtQ965D7

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