Structure of PDB 4wpv Chain A Binding Site BS01

Receptor Information
>4wpv Chain A (length=586) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTNHQGLLSWVEEVAELTQPDRVVFTDGSEEEFQRLCDQLVEAGTFIRLN
PEKHKNSYLALSDPSDVARVASRTYICSAKEIDAGPTNNWMDPGEMRSIM
KDLYRGCMRGRTMYVVPFCMGPLGAEDPKLGVEITDSEYVVVSMRTMTRM
GKAALEKMGDDGFFVKALHSVGAPLEPGQKDVAWPCSETKYITHFPETRE
IWSYGSGYGGNALLGKKCYSLRIASAMAHDEGWLAEHMLILKLISPENKA
YYFAAAFPSACGKTNLAMLQPTIPGWRAETLGDDIAWMRFGKDGRLYAVN
PEFGFFGVAPGTNWKSNPNAMRTIAAGNTVFTNVALTDDGDVWWEGLEGD
PQHLIDWKGNDWYFRETETNAAHPNSRYCTPMSQCPILAPEWDDPQGVPI
SGILFGGRRKTTVPLVTEARDWQHGVFIGATLGSEQTNVRRDPMAMLPFL
GYNVGDYFQHWINLGKHADESKLPKVFFVNWFRRGDDGRFLWPGFGENSR
VLKWIVDRIEHKAGGATTPIGTVPAVEDLDLDGLDVDAADVAAALAVDAD
EWRQELPLIEEWLQFVGEKLPTGVKDEFDALKERLG
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4wpv Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wpv Crystal Structure of E83A from Mtb PEPCK in complex with Zn2+ and phosphate ion
Resolution1.672 Å
Binding residue
(original residue number in PDB)		H249 D296
Binding residue
(residue number reindexed from 1)		H237 D284
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R81 Y220 K229 H249 S271 C273 D296 R389
Catalytic site (residue number reindexed from 1) R69 Y208 K217 H237 S259 C261 D284 R377
Enzyme Commision number 4.1.1.32: phosphoenolpyruvate carboxykinase (GTP).
Gene Ontology
Molecular Function
GO:0004611 phosphoenolpyruvate carboxykinase activity
GO:0004613 phosphoenolpyruvate carboxykinase (GTP) activity
GO:0005525 GTP binding
GO:0016831 carboxy-lyase activity
GO:0017076 purine nucleotide binding
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006094 gluconeogenesis
GO:0019543 propionate catabolic process
GO:0033993 response to lipid
GO:0042594 response to starvation
GO:0046327 glycerol biosynthetic process from pyruvate
GO:0071333 cellular response to glucose stimulus
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4wpv, PDBe:4wpv, PDBj:4wpv
PDBsum4wpv
PubMed
UniProtA5TYT6|PCKG_MYCTA Phosphoenolpyruvate carboxykinase [GTP] (Gene Name=pckG)

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