4MWC

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1540)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Methionyl-tRNA synthetase	polymer	542	61434.7	2	UniProt (Q38C91) Pfam (PF09334) Pfam (PF19303)	Trypanosoma brucei
2	C, D, E, F, K... (A, B)	GLYCEROL	non-polymer		92.1	6	Chemie (GOL)
3	G, M (A, B)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
4	H, I, N, O (A, B)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
5	J (A)	METHIONINE	non-polymer		149.2	1	Chemie (MET)
6	P (B)	1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea	non-polymer		359.5	1	Chemie (2EM)
7	Q, R (A, B)	water	water		18.0	322	Chemie (HOH)

Sequence modifications

A, B: 237 - 773 (UniProt: Q38C91)

PDB	External Database	Details
Gly -4	-	expression tag
Pro -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
Met 0	-	expression tag
Thr 309	Ala 309	conflict
Ala 452	Lys 452	engineered mutation
Arg 453	Lys 453	engineered mutation
Ala 454	Glu 454	engineered mutation
Val 499	Ala 499	conflict
Asn 503	Ser 503	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	122869.4
Non-Polymers*	Number of molecules	14
	Total formula weight	1601.8
All*	Total formula weight	124471.2

*Water molecules are not included.