Structure of PDB 1w2g Chain A Binding Site BS01

Receptor Information
>1w2g Chain A (length=196) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAE
ALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASN
AAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERR
DNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLA
Ligand information
Ligand IDTHM
InChIInChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
InChIKeyIQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
FormulaC10 H14 N2 O5
NameTHYMIDINE;
DEOXYTHYMIDINE;
2'-DEOXYTHYMIDINE
ChEMBLCHEMBL52609
DrugBankDB04485
ZINCZINC000000025672
PDB chain1w2g Chain A Residue 1210 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1w2g The Crystal Structure of Mycobacterium Tuberculosis Thymidylate Kinase in Complex with 3'-Azidodeoxythymidine Monophosphate Suggests a Mechanism for Competitive Inhibition
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P37 F70 R74 R95 S99 N100 Y103 Y165
Binding residue
(residue number reindexed from 1)		P37 F70 R74 R95 S99 N100 Y103 Y153
Annotation score2
Binding affinityMOAD: Ki=27uM
PDBbind-CN: -logKd/Ki=4.57,Ki=27uM
BindingDB: Ki=27000nM
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:1w2g, PDBe:1w2g, PDBj:1w2g
PDBsum1w2g
PubMed15628853
UniProtP9WKE1|KTHY_MYCTU Thymidylate kinase (Gene Name=tmk)

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