Structure of PDB 4ne2 Chain B Binding Site BS01

Receptor Information
>4ne2 Chain B (length=301) Species: 507522 (Klebsiella pneumoniae 342) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTPYLQFNRHQWAALRTEDEITRLKGINEDLSLEEVAEIYLPLSRLLNFY
ISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRW
PEHRHVELITTDGFLHPNSVLKERGLMKKKGFPQSYDMHRLVKFVSDLKS
GVPQATAPVYSHLIYDVIPDGDKTVAQPDILILEGLNVLQSGMDYPHDPH
HVFVSDFVDFSIYVDAPEELLKSWYINRFLKFREGAFTDPDSYFHNYAKL
SKEEAVDIATSLWNEINLMNLKENILPTRERASLIMTKSANHSVNQVRLR
K
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4ne2 Chain B Residue 401 [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)		N43 D45 A98 G100 K101 S102 T103 R243 H307
Binding residue
(residue number reindexed from 1)		N28 D30 A83 G85 K86 S87 T88 R228 H292
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
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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