Structure of PDB 2pc9 Chain A Binding Site BS01

Receptor Information
>2pc9 Chain A (length=515) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQRLEALGIHPKKRVFWNTVSPVLVEHTLLRGEGLLAHHGPLVVDTTPYT
GRSPKDKFVVREPEVEGEIWWGEVNQPFAPEAFEALYQRVVQYLSERDLY
VQDLYAGADRRYRLAVRVVTESPWHALFARNMFILPRRFGNAFVPGFTVV
HAPYFQAVPERDGTRSEVFVGISFQRRLVLIVGTKYAGEIKKSIFTVMNY
LMPKRGVFPMHASANVGKEGDVAVFFGLSGTGKTTLSTDPERPLIGDDEH
GWSEDGVFNFEGGCYAKVIRLSPEHEPLIYKASNQFEAILENVVVNPESR
RVQWDDDSKTENTRSSYPIAHLENVVESGVAGHPRAIFFLSADAYGVLPP
IARLSPEEAMYYFLSGYTARVTEPRATFSACFGAPFLPMHPGVYARMLGE
KIRKHAPRVYLVNTGWTGGPYGVGYRFPLPVTRALLKAALSGALENVPYR
RDPVFGFEVPLEAPGVPQELLNPRETWADKEAYDQQARKLARLFQENFQK
YASGVAKEVAEAGPR
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 chain2pc9 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pc9 Crystal Structure Of ATP-Dependent Phosphoenolpyruvate Carboxykinase From Thermus thermophilus HB8
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R130 N131 F133 G267
Binding residue
(residue number reindexed from 1)		R130 N131 F133 G262
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R52 K197 H216 S234 K238 T239 D253 R319
Catalytic site (residue number reindexed from 1) R52 K192 H211 S229 K233 T234 D248 R314
Enzyme Commision number 4.1.1.49: phosphoenolpyruvate carboxykinase (ATP).
Gene Ontology
Molecular Function
GO:0004611 phosphoenolpyruvate carboxykinase activity
GO:0004612 phosphoenolpyruvate carboxykinase (ATP) activity
GO:0005524 ATP binding
GO:0016831 carboxy-lyase activity
GO:0017076 purine nucleotide binding
GO:0046872 metal ion binding
Biological Process
GO:0006094 gluconeogenesis
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:2pc9, PDBe:2pc9, PDBj:2pc9
PDBsum2pc9
PubMed
UniProtQ5SLL5|PCKA_THET8 Phosphoenolpyruvate carboxykinase (ATP) (Gene Name=pckA)

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