Structure of PDB 2grj Chain C Binding Site BS01

Receptor Information
>2grj Chain C (length=179) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMVIGVTGKIGTGKSTVCEILKNKYGAHVVNVDRIGHEVLEEVKEKLV
ELFGGSVLEDGKVNRKKLAGIVFESRENLKKLELLVHPLMKKRVQEIINK
TSGLIVIEAALLKRMGLDQLCDHVITVVASRETILKRNREADRRLKFQED
IVPQGIVVANNSTLEDLEKKVEEVMKLVW
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2grj Chain C Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2grj Crystal structure of Dephospho-CoA kinase (EC 2.7.1.24) (Dephosphocoenzyme A kinase) (tm1387) from THERMOTOGA MARITIMA at 2.60 A resolution
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G10 G12 K13 S14 T15 R134 N157 S159
Binding residue
(residue number reindexed from 1)		G13 G15 K16 S17 T18 R137 N160 S162
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:2grj, PDBe:2grj, PDBj:2grj
PDBsum2grj
PubMed
UniProtQ9X1A7|COAE_THEMA Dephospho-CoA kinase (Gene Name=coaE)

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