Structure of PDB 3rk1 Chain B Binding Site BS01

Receptor Information
>3rk1 Chain B (length=223) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LADVAVLYSGGKDSNYALYWAIKNRFSVKFLVTMVSENEESYMYHTINAN
LTDLQARALGIPLVKGFTQGEKEKEVEDLKRVLSGLKIQGIVAGALASKY
QRKRIEKVAKELGLEVYTPDAKEYMRELLNLGFKIMVVGVSAYGLDESWL
GRILDESALEELITLNEKYKVHVAGEGGEFETFVLDMPLFKYKIVVDKAK
KVWEPCTSSGKLIIEEAHLESKL
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 chain3rk1 Chain B Residue 301 [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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PDB3rk1 A large conformational change in the putative ATP pyrophosphatase PF0828 induced by ATP binding.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L10 S12 G14 D16 S17 M37 Y47 H48 A96 G97 Q104
Binding residue
(residue number reindexed from 1)		L7 S9 G11 D13 S14 M34 Y44 H45 A93 G94 Q101
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0017178 diphthine-ammonia ligase activity
Biological Process
GO:0017183 protein histidyl modification to diphthamide

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3rk1, PDBe:3rk1, PDBj:3rk1
PDBsum3rk1
PubMed22102225
UniProtQ8U2K6

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