Structure of PDB 2pbz Chain A Binding Site BS01

Receptor Information
>2pbz Chain A (length=293) Species: 69014 (Thermococcus kodakarensis KOD1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVSTIASHSSLQILLGAKKEGFKTRLYVSPKRRPFYSSLPIVDDLVVAEE
MTSILNDDGIVVPHGSFVAYLGIEAIEKAKARFFGNRRFLKWETTFELQD
KALEGAGIPRVEVVEPEDAKPDELYFVRIEGSELEERLSPYRVERFIPGV
YLYVHFFYSPILERLELLGVDERVLIADGNARWPVKPLPYTIVGNRAIAL
RESLLPQLYDYGLAFVRTMRELEPPGVIGPFALHFAYDGSFKAIGIASRI
DGGSNADHWYSELYWGERLSMGRRIARELRLAEEEDRLEEVVT
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 chain2pbz Chain A Residue 400 [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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PDB2pbz Crystal structure of an IMP biosynthesis protein PurP from Thermococcus kodakaraensis
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F129 E145 R164 F165 I166 Y170 Y172 Y209
Binding residue
(residue number reindexed from 1)		F126 E130 R145 F146 I147 Y151 Y153 Y190
Annotation score4
Enzymatic activity
Enzyme Commision number 6.3.4.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0016879 ligase activity, forming carbon-nitrogen bonds
Biological Process
GO:0006188 IMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2pbz, PDBe:2pbz, PDBj:2pbz
PDBsum2pbz
PubMed
UniProtQ5JD28

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