Structure of PDB 3az8 Chain C Binding Site BS01

Receptor Information
>3az8 Chain C (length=144) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSIDIEDIKKILPHRYPFLLVDKVIYMQPNKTIIGLKQVSTNEPFFNGHF
PQKQIMPGVLQIEALAQLAGILCLKSDDSQKNNLFLFAGVDGVRWKKPVL
PGDTLTMQANLISFKSSLGIAKLSGVGYVNGKVVINISEMTFAL
Ligand information
Ligand IDS21
InChIInChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2
InChIKeyCDSAMNVLRSHLPN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370[O-][N+](=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F)F
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)CC(=O)C(F)(F)F)[N+](=O)[O-]
ACDLabs 12.01O=[N+]([O-])c1ccc(C(=O)CC(=O)C(F)(F)F)cc1
FormulaC10 H6 F3 N O4
Name4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
ChEMBLCHEMBL483287
DrugBank
ZINCZINC000100718815
PDB chain3az8 Chain D Residue 231 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3az8 Structural basis for the functional and inhibitory mechanisms of beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Plasmodium falciparum
Resolution3.1 Å
Binding residue
(original residue number in PDB)		H133 G142 W179
Binding residue
(residue number reindexed from 1)		H49 G58 W95
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) H49 I55 G58 V59 E63
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:3az8, PDBe:3az8, PDBj:3az8
PDBsum3az8
PubMed21843645
UniProtQ965D7

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