Structure of PDB 5kpz Chain A Binding Site BS01

Receptor Information
>5kpz Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGS
TGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFTVLCAT
GGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFA
NASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLG
GGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLP
GWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKI
NRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALL
GLPNF
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 chain5kpz Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kpz Allosteric Regulation of Mammalian Pantothenate Kinase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E138 G193 V194 S195 R207 T211
Binding residue
(residue number reindexed from 1)		E124 G179 V180 S181 R193 T197
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:0019842 vitamin binding
GO:0042803 protein homodimerization activity
GO:1905502 acetyl-CoA binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5kpz, PDBe:5kpz, PDBj:5kpz
PDBsum5kpz
PubMed27555321
UniProtQ9H999|PANK3_HUMAN Pantothenate kinase 3 (Gene Name=PANK3)

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