Structure of PDB 3af3 Chain A Binding Site BS01

Receptor Information
>3af3 Chain A (length=307) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLP
LARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKST
TARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNR
RALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNV
LQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFH
HYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSIN
RLRLRKL
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 chain3af3 Chain A Residue 314 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3af3 M. tuberculosis pantothenate kinase: dual substrate specificity and unusual changes in ligand locations
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y235 R238 F239 M242 F247 F254
Binding residue
(residue number reindexed from 1)		Y230 R233 F234 M237 F242 F249
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.33: pantothenate kinase.
Gene Ontology
Molecular Function
GO:0004594 pantothenate kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3af3, PDBe:3af3, PDBj:3af3
PDBsum3af3
PubMed20451532
UniProtP9WPA7|COAA_MYCTU Pantothenate kinase (Gene Name=coaA)

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