Structure of PDB 4fqs Chain A

Receptor sequence

>4fqsA (length=263) Species: 83332 (Mycobacterium tuberculosis H37Rv)

MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKV
HFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRS
WPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFF
QFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFI
WTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKN
YDPHPAIKAPVAV

3D structure

• PDB: 4fqs Crystal structure of binary and ternary complexes of thymidylate synthase (ThyA) from Mycobacterium tuberculosis: insights into the selectivity and mode of inhibition
• Chain: A
• Resolution: 1.8 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): E58 W80 Y94 C146 R166 D169
• Catalytic site (residue number reindexed from 1): E58 W80 Y94 C146 R166 D169
• Enzyme Commision number: 2.1.1.45: thymidylate synthase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	UMP	A	R21 C146 H147 Q165 R166 S167 A168 D169 N177 H207 Y209	R21 C146 H147 Q165 R166 S167 A168 D169 N177 H207 Y209
BS02	LYA	A	I79 W80 W83 D169 L172 G173 F176 V261 A262	I79 W80 W83 D169 L172 G173 F176 V261 A262
BS03	UMP	A	R126 R127	R126 R127

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

External links

• PDB: RCSB:4fqs, PDBe:4fqs, PDBj:4fqs
• PDBsum: 4fqs
• UniProt: P9WFR9|TYSY_MYCTU Thymidylate synthase ThyA (Gene Name=thyA)