Structure of PDB 3az8 Chain R Binding Site BS01
Receptor Information
>3az8 Chain R (length=146) Species:
5833
(Plasmodium falciparum) [
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DTSIDIEDIKKILPHRYPFLLVDKVIYMQPNKTIIGLKQVSTNEPFFNGH
FPQKQIMPGVLQIEALAQLAGILCLKSDDSQKNNLFLFAGVDGVRWKKPV
LPGDTLTMQANLISFKSSLGIAKLSGVGYVNGKVVINISEMTFALS
Ligand information
Ligand ID
S21
InChI
InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2
InChIKey
CDSAMNVLRSHLPN-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.370
[O-][N+](=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F)F
OpenEye OEToolkits 1.7.0
c1cc(ccc1C(=O)CC(=O)C(F)(F)F)[N+](=O)[O-]
ACDLabs 12.01
O=[N+]([O-])c1ccc(C(=O)CC(=O)C(F)(F)F)cc1
Formula
C10 H6 F3 N O4
Name
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
ChEMBL
CHEMBL483287
DrugBank
ZINC
ZINC000100718815
PDB chain
3az8 Chain R Residue 1 [
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Receptor-Ligand Complex Structure
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PDB
3az8
Structural basis for the functional and inhibitory mechanisms of beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Plasmodium falciparum
Resolution
3.1 Å
Binding residue
(original residue number in PDB)
H98 E147 F169 L170 F171
Binding residue
(residue number reindexed from 1)
H15 E64 F86 L87 F88
Annotation score
1
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:3az8
,
PDBe:3az8
,
PDBj:3az8
PDBsum
3az8
PubMed
21843645
UniProt
Q965D7
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