Structure of PDB 2pc9 Chain D Binding Site BS02

Receptor Information
>2pc9 Chain D (length=512) 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
VAKEVAEAGPRT
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain2pc9 Chain D Residue 1004 [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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PDB2pc9 Crystal Structure Of ATP-Dependent Phosphoenolpyruvate Carboxykinase From Thermus thermophilus HB8
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L233 S234 G235 T236 G237 K238 T239 T240 K272 T426 R438 L441
Binding residue
(residue number reindexed from 1)		L226 S227 G228 T229 G230 K231 T232 T233 K265 T410 R422 L425
Annotation score5
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:2pc9, PDBe:2pc9, PDBj:2pc9
PDBsum2pc9
PubMed
UniProtQ5SLL5|PCKA_THET8 Phosphoenolpyruvate carboxykinase (ATP) (Gene Name=pckA)

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