Structure of PDB 1sq5 Chain D Binding Site BS01

Receptor Information
>1sq5 Chain D (length=304) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTPYLQFDRNQWAALRDMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRL
LNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQAL
LSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVS
DLKSGVPNVTAPVYSHLIYDVIPDGDKTVVPDILILEGLNVLQSGMDYPH
DPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNY
AKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEV
RLRK
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 chain1sq5 Chain D Residue 6004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1sq5 The structure of the pantothenate kinase.ADP.pantothenate ternary complex reveals the relationship between the binding sites for substrate, allosteric regulator, and antimetabolites.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D4127 K4145 G4146 Y4240 I4281 N4282
Binding residue
(residue number reindexed from 1)		D116 K134 G135 Y228 I269 N270
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
GO:0016301 kinase activity
GO:0042803 protein homodimerization activity
GO:0050165 pantetheine kinase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1sq5, PDBe:1sq5, PDBj:1sq5
PDBsum1sq5
PubMed15136582
UniProtP0A6I3|COAA_ECOLI Pantothenate kinase (Gene Name=coaA)

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