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Receptor Information

>3uwl Chain D (length=315) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MEEAYLALGKKILEEGHFKEDRTGTGTYSLFGYQMRFDLAKGFPLLTTKR
VPFGLIKSELLWFLKGDTNIRYLLERNNHIWDEWAFERYVKSADYQGPDM
TDFGHRVLQDPAFAEQYKEEHQKFCDAILNDAEFAEKYGELGNIYGAQWR
HWETKDGSFIDQLANVIEMIKTNPDSRRLIVSAWNPEDVPSMALPPCHTM
FQFYVNEGKLSCQLYQRSADVFLGVPFNIASYALLTHLIAHETGLEVGEF
VHTLGDAHLYQNHVEQMQEQLSREVRSFPTLVLNPDKASVFDFDMEDIKV
EGYDPHPTIKAPIAV

Ligand ID

FFO

InChI

InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1

InChIKey

VVIAGPKUTFNRDU-STQMWFEESA-N

SMILES

Software	SMILES
CACTVS 3.370	NC1=NC2=C(N(C=O)[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.7.2	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C=O)C(=O)NC(=N3)N
ACDLabs 12.01	O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(C=O)C=3C(=O)NC(=NC=3NC2)N)CCC(=O)O
CACTVS 3.370	NC1=NC2=C(N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1

Formula

C20 H23 N7 O7

Name

N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid;
[6S]-5-FORMYL-TETRAHYDROFOLATE;
6S-FOLINIC ACID

PDB chain

3uwl Chain D Residue 316 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3uwl The structure of Enterococcus faecalis thymidylate synthase provides clues about folate bacterial metabolism.
Resolution	2.07 Å
Binding residue (original residue number in PDB)	L55 W81 W84 L194 C197 D220 L223 I313
Binding residue (residue number reindexed from 1)	L55 W81 W84 L194 C197 D220 L223 I313
Annotation score	2

Catalytic site (original residue number in PDB)	E59 W81 Y145 C197 R217 D220
Catalytic site (residue number reindexed from 1)	E59 W81 Y145 C197 R217 D220
Enzyme Commision number	2.1.1.45: thymidylate synthase.

	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

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

PDB	RCSB:3uwl, PDBe:3uwl, PDBj:3uwl
PDBsum	3uwl
PubMed	22948925
UniProt	Q834R3\|TYSY_ENTFA Thymidylate synthase (Gene Name=thyA)

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Structure of PDB 3uwl Chain D Binding Site BS01