Structure of PDB 4gi7 Chain D Binding Site BS02

Receptor Information
>4gi7 Chain D (length=308) Species: 507522 (Klebsiella pneumoniae 342) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTPYLQFNRHQWAALRDSVPMTLTEDEITRLKGINEDLSLEEVAEIYLPL
SRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVL
QALLSRWPEHRHVELITTDGFLHPNSVLKERGLMKKKGFPQSYDMHRLVK
FVSDLKSGVPQATAPVYSHLIYDVIPDGDKTVAQPDILILEGLNVLQSGM
DYPHDPHHVFVSDFVDFSIYVDAPEELLKSWYINRFLKFREGAFTDPDSY
FHNYAKLSKEEAVDIATSLWNEINLMNLKENILPTRERASLIMTKSANHS
VNQVRLRK
Ligand information
Ligand ID0JR
InChIInChI=1S/C15H23N3O4/c1-15(2,10-19)13(21)14(22)17-7-5-12(20)18-9-11-4-3-6-16-8-11/h3-4,6,8,13,19,21H,5,7,9-10H2,1-2H3,(H,17,22)(H,18,20)/t13-/m0/s1
InChIKeyVXNNKPMWKMAMDX-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCc1cccnc1
OpenEye OEToolkits 1.7.6CC(C)(CO)[C@H](C(=O)NCCC(=O)NCc1cccnc1)O
ACDLabs 12.01O=C(NCCC(=O)NCc1cccnc1)C(O)C(C)(C)CO
CACTVS 3.370CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCc1cccnc1
OpenEye OEToolkits 1.7.6CC(C)(CO)C(C(=O)NCCC(=O)NCc1cccnc1)O
FormulaC15 H23 N3 O4
Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}butanamide
ChEMBLCHEMBL3291285
DrugBank
ZINCZINC000095920988
PDB chain4gi7 Chain D Residue 1402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gi7 Crystal structures of Klebsiella pneumoniae pantothenate kinase in complex with N-substituted pantothenamides.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D1127 H1177 Y1180 Y1240 Y1258 F1259 Y1262 N1282
Binding residue
(residue number reindexed from 1)		D119 H169 Y172 Y232 Y250 F251 Y254 N274
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:4gi7, PDBe:4gi7, PDBj:4gi7
PDBsum4gi7
PubMed23553820
UniProtB5XYG3|COAA_KLEP3 Pantothenate kinase (Gene Name=coaA)

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