8REQ

Crystal structure of reduced 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, P (A, C)	TETRAETHYLENE GLYCOL	non-polymer		194.2	2	Chemie (PG4)
3	BA, F, L, M, T (D, A, B)	TRIETHYLENE GLYCOL	non-polymer		150.2	5	Chemie (PGE)
4	AA, G, I, J, K... (D, A, C)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	12	Chemie (PEG)
5	H, N, Q, V (A, B, C, D)	DIHYDROFLAVINE-ADENINE DINUCLEOTIDE	non-polymer		787.6	4	Chemie (FDA)
6	O (C)	1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE	non-polymer		266.3	1	Chemie (PG6)
7	CA, DA, EA, FA (A, B, C, D)	water	water		18.0	184	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	24
	Total formula weight	5829.4
All*	Total formula weight	115780.1

*Water molecules are not included.