Structure of PDB 5b8h Chain A Binding Site BS04

Receptor Information
>5b8h Chain A (length=256) Species: 216591 (Burkholderia cenocepacia J2315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEPHLLIDAGNSRIKWALADARRTLVDTGAFGHTRDGGADPDWSRLPRPR
GAWISNVAGADVAARIDALLDARWPGLPRTTIRSRPAQCGVTNGYTTPEQ
LGSDRWAGLIGAHAAFPGEHLLIATFGTATTLEALRADGCFTGGLIAPGW
ALMMRALGTHTAQLPTLTTDIASGLLAGAQAEPFQVDTPRSLSAGCLYAQ
AGLIERAWRDLVAAWQAPVRLVLAGGAADDVARALTIAHTRHDTLILSGL
ALIAAD
Ligand information
Ligand IDPAU
InChIInChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
InChIKeyGHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(CO)C(C(=O)NCCC(=O)O)O
CACTVS 3.370CC(C)(CO)[CH](O)C(=O)NCCC(O)=O
CACTVS 3.370CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
OpenEye OEToolkits 1.7.2CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
ACDLabs 12.01O=C(NCCC(=O)O)C(O)C(C)(C)CO
FormulaC9 H17 N O5
NamePANTOTHENOIC ACID;
N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE
ChEMBLCHEMBL1594
DrugBankDB01783
ZINCZINC000005356910
PDB chain5b8h Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5b8h Crystal Structure of Type III pantothenate kinase (PanK III) from Burkholderia cenocepacia complexed with pantothenate, imidodiphosphate, and AMP
Resolution2.1999 Å
Binding residue
(original residue number in PDB)		Q164 T189
Binding residue
(residue number reindexed from 1)		Q163 T188
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.33: pantothenate kinase.
Gene Ontology
Molecular Function
GO:0004594 pantothenate 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:5b8h, PDBe:5b8h, PDBj:5b8h
PDBsum5b8h
PubMed
UniProtB4E9P3|COAX_BURCJ Type III pantothenate kinase (Gene Name=coaX)

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