8REP

Crystal structure of oxidized ThyX-Y91F mutant

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 (A, B, C, D)	Flavin-dependent thymidylate synthase	polymer	232	27487.7	4	UniProt (Q9WYT0) Pfam (PF02511)	Thermotoga maritima
2	E, F, K (A, C)	TETRAETHYLENE GLYCOL	non-polymer		194.2	3	Chemie (PG4)
3	G, I, M, O (A, B, D)	TRIETHYLENE GLYCOL	non-polymer		150.2	4	Chemie (PGE)
4	H, J, L, Q (A, B, C, D)	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	4	Chemie (FAD)
5	N, P, R (D)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	3	Chemie (PEG)
6	S, T, U, V (A, B, C, D)	water	water		18.0	99	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
Phe 91	Tyr 91	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	109950.7
Non-Polymers*	Number of molecules	14
	Total formula weight	4643.9
All*	Total formula weight	114594.6

*Water molecules are not included.