Structure of PDB 4ne2 Chain A Binding Site BS02

Receptor Information
>4ne2 Chain A (length=304) Species: 507522 (Klebsiella pneumoniae 342) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LMTPYLQFNRHQWAALRTLTEDEITRLKGINEDLSLEEVAEIYLPLSRLL
NFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALL
SRWPEHRHVELITTDGFLHPNSVLKERGLMKKKGFPQSYDMHRLVKFVSD
LKSGVPQATAPVYSHLIYDVIPDGDKTVAQPDILILEGLNVLQSGMDYPH
DPHHVFVSDFVDFSIYVDAPEELLKSWYINRFLKFREGAFTDPDSYFHNY
AKLSKEEAVDIATSLWNEINLMNLKENILPTRERASLIMTKSANHSVNQV
RLRK
Ligand information
Ligand IDSH2
InChIInChI=1S/C18H26N2O6/c1-18(2,10-21)16(23)17(24)20-8-6-15(22)19-7-5-12-3-4-13-14(9-12)26-11-25-13/h3-4,9,16,21,23H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,24)/t16-/m0/s1
InChIKeyWTOXXQQUHIAOIP-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(CO)C(C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
OpenEye OEToolkits 1.7.6CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
CACTVS 3.385CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
CACTVS 3.385CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
ACDLabs 12.01O=C(NCCC(=O)NCCc1ccc2OCOc2c1)C(O)C(C)(C)CO
FormulaC18 H26 N2 O6
Name(R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
ChEMBL
DrugBank
ZINCZINC000098209405
PDB chain4ne2 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ne2 Structural characterization of a new N-substituted pantothenamide bound to pantothenate kinases from Klebsiella pneumoniae and Staphylococcus aureus.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D127 H177 Y180 Y240 R243 F244 F259 N282
Binding residue
(residue number reindexed from 1)		D115 H165 Y168 Y228 R231 F232 F247 N270
Annotation score2
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
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ne2, PDBe:4ne2, PDBj:4ne2
PDBsum4ne2
PubMed24470271
UniProtB5XYG3|COAA_KLEP3 Pantothenate kinase (Gene Name=coaA)

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