7NDZ

ThyX reconstituted with N5-carbinolamine flavin

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	Flavin-dependent thymidylate synthase	polymer	232	27503.7	4	UniProt (Q9WYT0) Pfam (PF02511) In PDB	Thermotoga maritima	FDTS,FAD-dependent thymidylate synthase,Thymidylate synthase ThyX,TSase
2	A	TRIETHYLENE GLYCOL	non-polymer		150.2	1	Chemie (PGE)
3	A, C, D	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-methanoyl-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate	non-polymer		815.6	3	Chemie (HUF)
4	B	DIHYDROFLAVINE-ADENINE DINUCLEOTIDE	non-polymer		787.6	1	Chemie (FDA)
5	C, D	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	2	Chemie (PEG)
6		water	water		18.0	37	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 220 (UniProt: Q9WYT0)

PDB	External Database	Details
Met -11	-	initiating methionine
Gly -10	-	expression tag
Ser -9	-	expression tag
Asp -8	-	expression tag
Lys -7	-	expression tag
Ile -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	110014.7
Non-Polymers*	Number of molecules	7
	Total formula weight	3596.7
All*	Total formula weight	113611.4

*Water molecules are not included.