Structure of PDB 1j3b Chain A Binding Site BS01

Receptor Information
>1j3b Chain A (length=513) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRLEALGIHPKKRVFWNTVSPVLVEHTLLRGEGLLAHHGPLVVDTTPYTG
RSPKDKFVVREPEVEGEIWWGEVNQPFAPEAFEALYQRVVQYLSERDLYV
QDLYAGADRRYRLAVRVVTESPWHALFARNMFILPRRFGAFVPGFTVVHA
PYFQAVPERDGTRSEVFVGISFQRRLVLIVGTKYAGEIKKSIFTVMNYLM
PKRGVFPMHASANVGKEGDVAVFFGLSGTGKTTLSTDPERPLIGDDEHGW
SEDGVFNFEGGCYAKVIRLSPEHEPLIYKASNQFEAILENVVVNPESRRV
QWDDDSKTENTRSSYPIAHLENVVESGVAGHPRAIFFLSADAYGVLPPIA
RLSPEEAMYYFLSGYTARVPRATFSACFGAPFLPMHPGVYARMLGEKIRK
HAPRVYLVNTGWTGGPYGVGYRFPLPVTRALLKAALSGALENVPYRRDPV
FGFEVPLEAPGVPQELLNPRETWADKEAYDQQARKLARLFQENFQKYASG
VAKEVAEAGPRTE
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 chain1j3b Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1j3b Structure of ATP-dependent phosphoenolpyruvate carboxykinase from Thermus thermophilus HB8 showing the structural basis of induced fit and thermostability.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R130 N131 F133 G267
Binding residue
(residue number reindexed from 1)		R129 N130 F132 G260
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) R51 K190 H209 S227 K231 T232 D246 R312
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:1j3b, PDBe:1j3b, PDBj:1j3b
PDBsum1j3b
PubMed16239727
UniProtQ5SLL5|PCKA_THET8 Phosphoenolpyruvate carboxykinase (ATP) (Gene Name=pckA)

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