Structure of PDB 2pc9 Chain B Binding Site BS02

Receptor Information
>2pc9 Chain B (length=511) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRLEALGIHPKKRVFWNTVSPVLVEHTLLRGEGLLAHHGPLVVDTTPYTG
RSPKDKFVVREPEVEGEIWWGEVNQPFAPEAFEALYQRVVQYLSERDLYV
QDLYAGADRRYRLAVRVVTESPWHALFARNMFILPRRFFVPGFTVVHAPY
FQAVPERDGTRSEVFVGISFQRRLVLIVGTKYAGEIKKSIFTVMNYLMPK
RGVFPMHASANVGKEGDVAVFFGLSGTGKTTLSTDPERPLIGDDEHGWSE
DGVFNFEGGCYAKVIRLSPEHEPLIYKASNQFEAILENVVVNPESRRVQW
DDDSKTENTRSSYPIAHLENVVESGVAGHPRAIFFLSADAYGVLPPIARL
SPEEAMYYFLSGYTARTEPRATFSACFGAPFLPMHPGVYARMLGEKIRKH
APRVYLVNTGWTGGPYGVGYRFPLPVTRALLKAALSGALENVPYRRDPVF
GFEVPLEAPGVPQELLNPRETWADKEAYDQQARKLARLFQENFQKYASGV
AKEVAEAGPRT
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 B 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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PDB2pc9 Crystal Structure Of ATP-Dependent Phosphoenolpyruvate Carboxykinase From Thermus thermophilus HB8
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S234 G235 T236 G237 K238 T239 T240 K272 R319 T426 R438 F439 L441
Binding residue
(residue number reindexed from 1)		S225 G226 T227 G228 K229 T230 T231 K263 R310 T409 R421 F422 L424
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 K188 H207 S225 K229 T230 D244 R310
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

View graph for
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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