Structure of PDB 3bf3 Chain B Binding Site BS01

Receptor Information
>3bf3 Chain B (length=248) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDPMYLLVDVGNTHSVFSITEDGKTFRRWRLSTGVFQTEDELFSHLHPLL
GDAMREIKGIGVASVVPTQNTVIERFSQKYFHISPIWVKAKNGCVKWNVK
NPSEVGADRVANVVAFVKEYGKNGIIIDMGTATTVDLVVNGSYEGGAILP
GFFMMVHSLFRGTAKLPLVEVKPADFVVGKDTEENIRLGVVNGSVYALEG
IIGRIKEVYGDLPVVLTGGQSKIVKDMIKHEIFDEDLTIKGVYHFCFG
Ligand information
Ligand IDPAZ
InChIInChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1
InChIKeyXHFVGHPGDLDEQO-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)O)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(O)=O
ACDLabs 10.04O=P(OCC(C(O)C(=O)NCCC(=O)O)(C)C)(O)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O
FormulaC9 H18 N O8 P
NameN-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine
ChEMBL
DrugBankDB16966
ZINCZINC000001529671
PDB chain3bf3 Chain A Residue 248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bf3 Structural basis for substrate binding and the catalytic mechanism of type III pantothenate kinase.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		K162 T179
Binding residue
(residue number reindexed from 1)		K165 T182
Annotation score3
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
GO:0043169 cation binding
GO:0046872 metal ion binding
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:3bf3, PDBe:3bf3, PDBj:3bf3
PDBsum3bf3
PubMed18186650
UniProtQ9WZY5|COAX_THEMA Type III pantothenate kinase (Gene Name=coaX)

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