Structure of PDB 4f7w Chain D Binding Site BS02

Receptor Information
>4f7w 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 IDPN4
InChIInChI=1S/C14H28N2O4/c1-4-5-6-8-15-11(18)7-9-16-13(20)12(19)14(2,3)10-17/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1
InChIKeyHWNKKPMQPCHGBA-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
CACTVS 3.370CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
ACDLabs 12.01O=C(NCCC(=O)NCCCCC)C(O)C(C)(C)CO
OpenEye OEToolkits 1.7.6CCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O
OpenEye OEToolkits 1.7.6CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O
FormulaC14 H28 N2 O4
Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide;
N-Pentylpantothenamide
ChEMBLCHEMBL447943
DrugBank
ZINCZINC000006716044
PDB chain4f7w 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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PDB4f7w Crystal structures of Klebsiella pneumoniae pantothenate kinase in complex with N-substituted pantothenamides.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D1127 K1145 G1146 Y1180 Y1240 Y1258 L1277 N1282
Binding residue
(residue number reindexed from 1)		D119 K137 G138 Y172 Y232 Y250 L269 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:4f7w, PDBe:4f7w, PDBj:4f7w
PDBsum4f7w
PubMed23553820
UniProtB5XYG3|COAA_KLEP3 Pantothenate kinase (Gene Name=coaA)

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