Structure of PDB 9bkz Chain B Binding Site BS02
Receptor Information
>9bkz Chain B (length=199) Species:
548
(Klebsiella aerogenes) [
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TYTVALTGGIGSGKSTVADEFAHLGVTVIDADIIARQVVEPGTPALLAIA
ERFGPQMINDDGSLNRRRLRERIFSEDKAWLNALLHPLIQQETRRQMQAS
TSPYLLWVVPLLVENRLTDKADRILVVDVPKETQIERTIRRDGVSREHAE
HILAAQATREQRLAAADDVIENMGSADAVASHVARLHDKYLMLASQAAS
Ligand information
Ligand ID
ADP
InChI
InChI=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
InChIKey
XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Formula
C10 H15 N5 O10 P2
Name
ADENOSINE-5'-DIPHOSPHATE
ChEMBL
CHEMBL14830
DrugBank
DB16833
ZINC
ZINC000012360703
PDB chain
9bkz Chain B Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
9bkz
Crystal Structure of Dephospho-CoA kinase from Klebsiella aerogenes (CoA and ADP bound)
Resolution
2.35 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 score
5
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
PDBsum
9bkz
PubMed
UniProt
A0A0H3FR62
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