Structure of PDB 3aez Chain A Binding Site BS02

Receptor Information
>3aez 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 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 chain3aez 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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PDB3aez M. tuberculosis pantothenate kinase: dual substrate specificity and unusual changes in ligand locations
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T128 D129 Y153 H179 Y182 G202 L203
Binding residue
(residue number reindexed from 1)		T123 D124 Y148 H174 Y177 G197 L198
Annotation score3
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3aez, PDBe:3aez, PDBj:3aez
PDBsum3aez
PubMed20451532
UniProtP9WPA7|COAA_MYCTU Pantothenate kinase (Gene Name=coaA)

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