Structure of PDB 2af6 Chain E Binding Site BS05

Receptor Information
>2af6 Chain E (length=243) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETAPLRVQLIAKTDFLAPPDVPWTTDADGGPALVEFAGRACYQSWSKPNP
KTATNAGYLRHIMDVGHFSVLEHASVSFYITGISRSCTHELIRHRHFSYS
QLSQRYVPEKDSRVVVPPGMEDDADLRHILTEAADAARATYSELLAKLEA
KFADQPNAILRRKQARQAARAVMPNATETRIVVTGNYRAWRHFIAMRASE
HADVEIRRLAIECLRQLAAVAPAVFADFEVTTLADGTEVATSP
Ligand information
Ligand IDBRU
InChIInChI=1S/C9H12BrN2O8P/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
InChIKeyLHLHVDBXXZVYJT-RRKCRQDMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04BrC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
FormulaC9 H12 Br N2 O8 P
Name5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL1160593
DrugBankDB01903
ZINCZINC000006090961
PDB chain2af6 Chain H Residue 5603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2af6 Structure of the Mycobacterium tuberculosis Flavin Dependent Thymidylate Synthase (MtbThyX) at 2.0A Resolution.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		R87 Q103 S105 Q106 R107 Y108 R172
Binding residue
(residue number reindexed from 1)		R85 Q101 S103 Q104 R105 Y106 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:2af6, PDBe:2af6, PDBj:2af6
PDBsum2af6
PubMed16139296
UniProtP9WG57|THYX_MYCTU Flavin-dependent thymidylate synthase (Gene Name=thyX)

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