Structure of PDB 5b8h Chain B Binding Site BS03

Receptor Information
>5b8h Chain B (length=253) Species: 216591 (Burkholderia cenocepacia J2315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHLLIDAGNSRIKWALADARRTLVDTGAFGHTRDGGADPDWSRLPRPRGA
WISNVAGADVAARIDALLDARWPGLPRTTIRSRPAQCGVTNGYTTPEQLG
SDRWAGLIGAHAAFPGEHLLIATFGTATTLEALRADGCFTGGLIAPGWAL
MMRALGTHTAQLPTLTTDIASGLLAGAQEPFQVDTPRSLSAGCLYAQAGL
IERAWRDLVAAWQAPVRLVLAGGAADDVARALTIAHTRHDTLILSGLALI
AAD
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)		Y96 Q101 G103 D105 R106 T132
Binding residue
(residue number reindexed from 1)		Y93 Q98 G100 D102 R103 T129
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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