Structure of PDB 4wpt Chain A Binding Site BS01

Receptor Information
>4wpt Chain A (length=600) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMTSATIPGLDTAPTNHQGLLSWVEEVAELTQPDRVVFTDGSEEEFQRL
CDQLVEAGTFIRLNPEKHKNSYLALSDPSDVARVESRTYICSAKEIDAGP
TNNWMDPGEMRSIMKDLYRGCMRGRTMYVVPFCMGPLGAEDPKLGVEITD
SEYVVVSMRTMTRMGKAALEKMGDDGFFVKALHSVGAPLEPGQKDVAWPC
SETKYITHFPETREIWSYGSGYGGNALLGKKCYSLRIASAMAHDEGWLAE
HMLILKLISPENKAYYFAAAFPSACGKTNLAMLQPTIPGWRAETLGDDIA
WMRFGKDGRLYAVNPEFGFFGVAPGTNWKSNPNAMRTIAAGNTVFTNVAL
TDDGDVWWEGLEGDPQHLIDWKGNDWYFRETETNAAHPNSRYCTPMSQCP
ILAPEWDDPQGVPISGILFGGRRKTTVPLVTEARDWQHGVFIGATLGSEQ
TNVRRDPMAMLPFLGYNVGDYFQHWINLGKHADESKLPKVFFVNWFRRGD
DGRFLWPGFGENSRVLKWIVDRIEHKAGGATTPIGTVPAVEDLDLDGLDV
DAADVAAALAVDADEWRQELPLIEEWLQFVGEKLPTGVKDEFDALKERLG
Ligand information
Ligand IDPEP
InChIInChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
InChIKeyDTBNBXWJWCWCIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=C(C(=O)O)OP(=O)(O)O
CACTVS 3.341OC(=O)C(=C)O[P](O)(O)=O
ACDLabs 10.04O=C(O)C(\OP(=O)(O)O)=C
FormulaC3 H5 O6 P
NamePHOSPHOENOLPYRUVATE
ChEMBLCHEMBL1235228
DrugBankDB01819
ZINCZINC000003870145
PDB chain4wpt Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wpt Crystal Structure of Mtb PEPCK in complex with PEP
Resolution1.6 Å
Binding residue
(original residue number in PDB)		K229 H249 K275 D296 F469
Binding residue
(residue number reindexed from 1)		K231 H251 K277 D298 F463
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R81 Y220 K229 H249 S271 C273 D296 R389
Catalytic site (residue number reindexed from 1) R83 Y222 K231 H251 S273 C275 D298 R391
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:4wpt, PDBe:4wpt, PDBj:4wpt
PDBsum4wpt
PubMed
UniProtA5TYT6|PCKG_MYCTA Phosphoenolpyruvate carboxykinase [GTP] (Gene Name=pckG)

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