Structure of PDB 9bkz Chain B Binding Site BS02

Receptor Information
>9bkz Chain B (length=199) Species: 548 (Klebsiella aerogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYTVALTGGIGSGKSTVADEFAHLGVTVIDADIIARQVVEPGTPALLAIA
ERFGPQMINDDGSLNRRRLRERIFSEDKAWLNALLHPLIQQETRRQMQAS
TSPYLLWVVPLLVENRLTDKADRILVVDVPKETQIERTIRRDGVSREHAE
HILAAQATREQRLAAADDVIENMGSADAVASHVARLHDKYLMLASQAAS
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 chain9bkz Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9bkz Crystal Structure of Dephospho-CoA kinase from Klebsiella aerogenes (CoA and ADP bound)
Resolution2.35 Å
Binding residue
(original residue number in PDB)
G12 G14 K15 S16 R140 N175
Binding residue
(residue number reindexed from 1)
G11 G13 K14 S15 R137 N172
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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Cellular Component
External links
PDB RCSB:9bkz, PDBe:9bkz, PDBj:9bkz
PDBsum9bkz
PubMed
UniProtA0A0H3FR62

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