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Receptor Information

>4gte Chain D (length=214) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MKIDILDKGFVELVDVMGNDLSAVRAARVSFDDEERDRHLIEYLMKHGHE
TPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPE
RLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPRRVARIVLPLNL
YTRFFWTVNARSLMNFLNLRADSHAQWEIQQYALAIARIFKEKCPWTFEA
FLKYAYKGDILKEV

Ligand ID

MEF

InChI

InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1

InChIKey

QYNUQALWYRSVHF-OLZOCXBDSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C(N3C2)C(=O)NC(=N4)N
CACTVS 3.341	NC1=NC2=C(N3CN(C[C@H]3CN2)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[N@]2C[C@H]3CNC4=C(N3C2)C(=O)NC(=N4)N
CACTVS 3.341	NC1=NC2=C(N3CN(C[CH]3CN2)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1
ACDLabs 10.04	O=C(O)C(NC(=O)c1ccc(cc1)N4CC3N(C=2C(=O)NC(=NC=2NC3)N)C4)CCC(=O)O

Formula

C20 H23 N7 O6

Name

N-({4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic acid;
5,10-methylene,5,6,7,8-tetrahydrofolate

PDB chain

4gte Chain D Residue 302 [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	4gte Folate binding site of flavin-dependent thymidylate synthase.
Resolution	1.89 Å
Binding residue (original residue number in PDB)	Q75 R174 H178
Binding residue (residue number reindexed from 1)	Q71 R170 H174
Annotation score	4

Enzyme Commision number

2.1.1.148: thymidylate synthase (FAD).

	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

PDB	RCSB:4gte, PDBe:4gte, PDBj:4gte
PDBsum	4gte
PubMed	23019356
UniProt	Q9WYT0\|THYX_THEMA Flavin-dependent thymidylate synthase (Gene Name=thyX)

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Structure of PDB 4gte Chain D Binding Site BS03