Structure of PDB 4hlc Chain A Binding Site BS01

Receptor Information
>4hlc Chain A (length=195) Species: 282458 (Staphylococcus aureus subsp. aureus MRSA252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAFITFEGPEGSGKTTVINEVYHRLVKDYDVIMTREPGGVPTGEEIRKIV
LEGNDMDIRTEAMLFAASRREHLVLKVIPALKEGKVVLCDRYIDSSLAYQ
GYARGIGVEEVRALNEFAINGLYPDLTIYLNVSAEVGRERIIKLDQEDLK
FHEKVIEGYQEIIHNESQRFKSVNADQPLENVVEDTYQTIIKYLE
Ligand information
Ligand IDT05
InChIInChI=1S/C24H25N3O7S/c1-15-5-3-7-18(11-15)34-21-12-19(8-9-20(21)23(29)30)35(32,33)26-10-4-6-17(14-26)27-13-16(2)22(28)25-24(27)31/h3,5,7-9,11-13,17H,4,6,10,14H2,1-2H3,(H,29,30)(H,25,28,31)/t17-/m0/s1
InChIKeyHYOKWKXYBOKTDO-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(c1)Oc2cc(ccc2C(=O)O)S(=O)(=O)N3CCC[C@@H](C3)N4C=C(C(=O)NC4=O)C
CACTVS 3.370Cc1cccc(Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CCC[CH](C3)N4C=C(C)C(=O)NC4=O)c1
OpenEye OEToolkits 1.7.6Cc1cccc(c1)Oc2cc(ccc2C(=O)O)S(=O)(=O)N3CCCC(C3)N4C=C(C(=O)NC4=O)C
ACDLabs 12.01O=S(=O)(c2cc(Oc1cc(ccc1)C)c(C(=O)O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4
CACTVS 3.370Cc1cccc(Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CCC[C@@H](C3)N4C=C(C)C(=O)NC4=O)c1
FormulaC24 H25 N3 O7 S
Name4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid
ChEMBLCHEMBL2331741
DrugBank
ZINCZINC000095590855
PDB chain4hlc Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hlc Sulfonylpiperidines as novel, antibacterial inhibitors of Gram-positive thymidylate kinase (TMK).
Resolution1.55 Å
Binding residue
(original residue number in PDB)		E37 R48 L52 F66 S69 R70 S96 S97 Y100 Q101
Binding residue
(residue number reindexed from 1)		E36 R47 L51 F65 S68 R69 S95 S96 Y99 Q100
Annotation score1
Binding affinityMOAD: ic50=174nM
PDBbind-CN: -logKd/Ki=6.76,IC50=174nM
Enzymatic activity
Enzyme Commision number 2.7.4.9: dTMP kinase.
Gene Ontology
Molecular Function
GO:0004798 thymidylate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006227 dUDP biosynthetic process
GO:0006233 dTDP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0016310 phosphorylation
GO:0046940 nucleoside monophosphate phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4hlc, PDBe:4hlc, PDBj:4hlc
PDBsum4hlc
PubMed23206863
UniProtQ6GJI9|KTHY_STAAR Thymidylate kinase (Gene Name=tmk)

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