Structure of PDB 4o5f Chain B Binding Site BS02

Receptor Information
>4o5f Chain B (length=248) Species: 271848 (Burkholderia thailandensis E264) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VCLLIDAGNSRIKWALADTGRHFVTSGAFEHADDTPDWSTLPAPRGAWIS
NVAGDAAAARIDALIDAHWPALPRTVVRACAAQCGVTNGYAEPARLGSDR
WAGLIGAHAAFPGEHLLIATFGTATTLEALRADGRFTGGLIAPGWALMMR
SLGMHTAQLPTVSIDAATSLLDEAPFAIDTPHALSAGCLQAQAGLIERAW
RDLEKAWKAPVRLVLSGGAADAIVRALTVPHTRHDTLVLTGLALIAHS
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 chain4o5f 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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PDB4o5f Crystal structure of Type III pantothenate kinase from Burkholderia thailandensis in complex with pantothenate and phosphate
Resolution1.55 Å
Binding residue
(original residue number in PDB)		Y93 R98 L99 G100 D102 R103
Binding residue
(residue number reindexed from 1)		Y90 R95 L96 G97 D99 R100
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:4o5f, PDBe:4o5f, PDBj:4o5f
PDBsum4o5f
PubMed
UniProtQ2T1M2|COAX_BURTA Type III pantothenate kinase (Gene Name=coaX)

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