Structure of PDB 3pk0 Chain D Binding Site BS01

Receptor Information
>3pk0 Chain D (length=259) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMFDLQGRSVVVTGGTKGIGRGIATVFARAGANVAVAGRSTADIDACVAD
LDQLGSGKVIGVQTDVSDRAQCDALAGRAVEEFGGIDVVCANAGVFPDAP
LATMTPEQLNGIFAVNVNGTFYAVQACLDALIASGSGRVVLTSSITGPIT
GYPGWSHYGATKAAQLGFMRTAAIELAPHKITVNAIMPGNIMTEGLLENG
EEYIASMARSIPAGALGTPEDIGHLAAFLATKEAGYITGQAIAVDGGQVL
PESLDAIAT
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3pk0 Chain D Residue 280 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pk0 Increasing the structural coverage of tuberculosis drug targets.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D51 G54 G56
Binding residue
(residue number reindexed from 1)		D52 G55 G57
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G17 S143 W154 Y157 K161
Catalytic site (residue number reindexed from 1) G18 S144 W155 Y158 K162
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3pk0, PDBe:3pk0, PDBj:3pk0
PDBsum3pk0
PubMed25613812
UniProtA0QQJ6

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