Structure of PDB 3bf3 Chain A Binding Site BS01

Receptor Information
>3bf3 Chain A (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)		N9 V62 E101 V102 G103 D105 R106 T128
Binding residue
(residue number reindexed from 1)		N12 V65 E104 V105 G106 D108 R109 T131
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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