Structure of PDB 4foa Chain A Binding Site BS01

Receptor Information
>4foa Chain A (length=261) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKK
VHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWR
SWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAF
FQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEF
IWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVK
NYDPHPAIKAP
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 chain4foa Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4foa Crystal structure of binary and ternary complexes of thymidylate synthase (ThyA) from Mycobacterium tuberculosis: Insights into the selectivity and mode of inhibition
Resolution2.253 Å
Binding residue
(original residue number in PDB)		C146 Q165 R166 S167 D169 N177 H207 Y209
Binding residue
(residue number reindexed from 1)		C147 Q166 R167 S168 D170 N178 H208 Y210
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E58 W80 Y94 C146 R166 D169
Catalytic site (residue number reindexed from 1) E59 W81 Y95 C147 R167 D170
Enzyme Commision number 2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
GO:0046079 dUMP catabolic process
GO:0046677 response to antibiotic
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:4foa, PDBe:4foa, PDBj:4foa
PDBsum4foa
PubMed
UniProtP9WFR9|TYSY_MYCTU Thymidylate synthase ThyA (Gene Name=thyA)

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