9RF2

M. tuberculosis meets European Lead Factory: identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography: ELF5

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Monoacylglycerol lipase	polymer	307	33618.0	1	UniProt (O07427) Pfam (PF12146)	Mycobacterium tuberculosis H37Rv	MGL
2	B (A)	[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3S)-3-oxidanylpyrrolidin-1-yl]methanone	non-polymer		380.4	1	Chemie (8KE)
3	C (A)	[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3R)-3-oxidanylpyrrolidin-1-yl]methanone	non-polymer		380.4	1	Chemie (I3F)
4	D (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
5	E (A)	water	water		18.0	62	Chemie (HOH)

Sequence modifications

A: 1 - 279 (UniProt: O07427)

PDB	External Database	Details
Met -27	-	initiating methionine
Ser -26	-	expression tag
Tyr -25	-	expression tag
Tyr -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
Asp -17	-	expression tag
Tyr -16	-	expression tag
Asp -15	-	expression tag
Ile -14	-	expression tag
Pro -13	-	expression tag
Thr -12	-	expression tag
Thr -11	-	expression tag
Glu -10	-	expression tag
Asn -9	-	expression tag
Leu -8	-	expression tag
Tyr -7	-	expression tag
Phe -6	-	expression tag
Gln -5	-	expression tag
Gly -4	-	expression tag
Ala -3	-	expression tag
Met -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Ala 74	Lys 74	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33618.0
Non-Polymers*	Number of molecules	3
	Total formula weight	796.3
All*	Total formula weight	34414.3

*Water molecules are not included.