Structure of PDB 2af6 Chain E Binding Site BS02

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 E Residue 8603 [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)		H91 E92 R95 R199
Binding residue
(residue number reindexed from 1)		H89 E90 R93 R197
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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