Structure of PDB 1uf9 Chain C Binding Site BS01

Receptor Information
>1uf9 Chain C (length=191) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHPIIIGITGNIGSGKSTVAALLRSWGYPVLDLDALAARARENKEEELKR
LFPEAVVGGRLDRRALARLVFSDPERLKALEAVVHPEVRRLLMEELSRLE
APLVFLEIPLLFEKGWEGRLHGTLLVAAPLEERVRRVMARSGLSREEVLA
RERAQMPEEEKRKRATWVLENTGSLEDLERALKAVLAELTG
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 chain1uf9 Chain C Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1uf9 ATP-induced structural change of dephosphocoenzyme A kinase from Thermus thermophilus HB8
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N16 I17 G18 S19 G20 K21 S22 T23 R141 R145 T177
Binding residue
(residue number reindexed from 1)		N11 I12 G13 S14 G15 K16 S17 T18 R136 R140 T172
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.24: dephospho-CoA kinase.
Gene Ontology
Molecular Function
GO:0004140 dephospho-CoA kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1uf9, PDBe:1uf9, PDBj:1uf9
PDBsum1uf9
PubMed15526298
UniProtQ56416|COAE_THET8 Dephospho-CoA kinase (Gene Name=coaE)

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