Structure of PDB 8jvf Chain A Binding Site BS01

Receptor Information
>8jvf Chain A (length=136) Species: 311400 (Thermococcus kodakarensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGELVRGPIPEPYLKVRGELEKHPVVTVGDVVTENVLKIGVKPIIALYDL
KAVFLTVTNPPGTITKALLDTVRKAFGLAERGRNVHILVSGEEDLAAIPA
VLYAPLGTLVLYGQPDEGVVLIKVTPECKRRCAKIL
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[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=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain8jvf Chain A Residue 202 [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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PDB8jvf Crystal structure of GTP-dependent dephospho-coenzyme A kinase from the hyperthermophilic archaeon, Thermococcus kodakarensis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G25 I27 P30 Y31 G47 D48 V49 V50 D67 K69 E124 G144 P146 D147 E148 G149 V150
Binding residue
(residue number reindexed from 1)		G7 I9 P12 Y13 G29 D30 V31 V32 D49 K51 E93 G113 P115 D116 E117 G118 V119
Annotation score4
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:8jvf, PDBe:8jvf, PDBj:8jvf
PDBsum8jvf
PubMed38235908
UniProtQ5JIY7|DPCKG_THEKO GTP-dependent dephospho-CoA kinase (Gene Name=TK1697)

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