Structure of PDB 1ytm Chain B Binding Site BS02

Receptor Information
>1ytm Chain B (length=517) Species: 13335 (Anaerobiospirillum succiniciproducens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVN
VMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKAL
AGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEE
ELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYG
GEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTL
STDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRN
ALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRV
IFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSS
CFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRG
IIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWE
VKAKDLAERFQKNFKKF
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 chain1ytm Chain B Residue 1541 [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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PDB1ytm Crystal structure of Anaerobiospirillum succiniciproducens PEP carboxykinase reveals an important active site loop
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S1244 G1245 T1246 G1247 K1248 T1249 T1250 K1282 R1327 T1435 R1443 T1449
Binding residue
(residue number reindexed from 1)		S243 G244 T245 G246 K247 T248 T249 K281 R326 T434 R442 T448
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R1060 K1206 H1225 S1244 K1248 T1249 D1263 R1327
Catalytic site (residue number reindexed from 1) R59 K205 H224 S243 K247 T248 D262 R326
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:1ytm, PDBe:1ytm, PDBj:1ytm
PDBsum1ytm
PubMed15890557
UniProtO09460|PCKA_ANASU Phosphoenolpyruvate carboxykinase (ATP) (Gene Name=pckA)

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