Structure of PDB 5e26 Chain D Binding Site BS01

Receptor Information
>5e26 Chain D (length=360) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPLFPWFGLDIGGTLVKLVYFEPKDITAEEEEEEVESLKSIRKYLTSNVA
YGSTGIRDVHLELKDLTLCGRKGNLHFIRFPTHDMPAFIQMGRDKNFSSL
HTVFCATGGGAYKFEQDFLTIGDLQLCKLDELDCLIKGILYIDSVGFNGR
SQCYYFENPADSEKCQKLPFDLKNPYPLLLVNIGSGVSILAVYSKDNYKR
VTGTSLGGGTFFGLCCLLTGCTTFEEALEMASRGDSTKVDKLVRDIYGGD
YERFGLPGWAVASSFGNMMSKEKREAVSKEDLARATLITITNNIGSIARM
CALNENINQVVFVGNFLRINTIAMRLLAYALDYWSKGQLKALFSEHEGYF
GAVGALLELL
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 chain5e26 Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5e26 Crystal structure of human PANK2: the catalytic core domain in complex with pantothenate and adenosine diphosphate
Resolution2.14 Å
Binding residue
(original residue number in PDB)		E338 V394 R407 G410 T411
Binding residue
(residue number reindexed from 1)		E131 V187 R200 G203 T204
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.33: pantothenate kinase.
Gene Ontology
Molecular Function
GO:0004594 pantothenate kinase activity
GO:0005524 ATP binding
Biological Process
GO:0015937 coenzyme A biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5e26, PDBe:5e26, PDBj:5e26
PDBsum5e26
PubMed
UniProtQ9BZ23|PANK2_HUMAN Pantothenate kinase 2, mitochondrial (Gene Name=PANK2)

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