Structure of PDB 3gwc Chain G Binding Site BS04

Receptor Information
>3gwc Chain G (length=245) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETAPLRVQLIAKTDFLAPPDVPWTTDADGGPALVEFAGRACYQSWSKPNP
KTATNAGYLRHIIDVGHFSVLEHASVSFYITGISRSCTHELIRHRHFSYS
QLSQRYVPEKDSRVVVPPGMEDDADLRHILTEAADAARATYSELLAKLEA
KFADQPNAILRRKQARQAARAVLPNATETRIVVTGNYRAWRHFIAMRASE
HADVEIRRLAIECLRQLAAVAPAVFADFEVTTLADGTEVATSPLA
Ligand information
Ligand IDUFP
InChIInChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKeyHFEKDTCAMMOLQP-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
ACDLabs 10.04FC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
FormulaC9 H12 F N2 O8 P
Name5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL886
DrugBankDB03761
ZINCZINC000003875881
PDB chain3gwc Chain G Residue 260 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gwc Increasing the structural coverage of tuberculosis drug targets.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R87 Q103 S105 Q106 R107 R172
Binding residue
(residue number reindexed from 1)		R85 Q101 S103 Q104 R105 R170
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.148: thymidylate synthase (FAD).
Gene Ontology
Molecular Function
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050797 thymidylate synthase (FAD) activity
GO:0070402 NADPH binding
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3gwc, PDBe:3gwc, PDBj:3gwc
PDBsum3gwc
PubMed25613812
UniProtP9WG57|THYX_MYCTU Flavin-dependent thymidylate synthase (Gene Name=thyX)

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