Structure of PDB 1mrs Chain A Binding Site BS02

Receptor Information
>1mrs Chain A (length=208) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAE
ALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASN
AAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERS
RGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDP
GRLAATLA
Ligand information
Ligand ID5HU
InChIInChI=1S/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
InChIKeyWEBVWKFGRVLCNS-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)CO)COP(=O)(O)O)O
CACTVS 3.341OCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CO)COP(=O)(O)O)O
CACTVS 3.341OCC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1CO)C2OC(C(O)C2)COP(=O)(O)O
FormulaC10 H15 N2 O9 P
Name5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE
ChEMBLCHEMBL1160818
DrugBankDB03846
ZINCZINC000013538464
PDB chain1mrs Chain A Residue 217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mrs Enzymatic and structural analysis of inhibitors designed against Mycobacterium tuberculosis thymidylate kinase. New insights into the phosphoryl transfer mechanism.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D9 P37 Y39 F70 R74 R95 N100 Y103 Y165
Binding residue
(residue number reindexed from 1)		D9 P37 Y39 F70 R74 R95 N100 Y103 Y165
Annotation score3
Binding affinityMOAD: Ki=110uM
PDBbind-CN: -logKd/Ki=3.96,Ki=110uM
Enzymatic activity
Enzyme Commision number 2.7.4.9: dTMP kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004798 thymidylate kinase activity
GO:0005524 ATP binding
GO:0005525 GTP binding
GO:0016301 kinase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
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:0046044 TMP metabolic process
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:1mrs, PDBe:1mrs, PDBj:1mrs
PDBsum1mrs
PubMed12454011
UniProtP9WKE1|KTHY_MYCTU Thymidylate kinase (Gene Name=tmk)

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