8PF8

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-72

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)	Probable fatty oxidation protein FadB	polymer	736	78005.8	2	UniProt (O53872) Pfam (PF00378) Pfam (PF02737) Pfam (PF00725)	Mycobacterium tuberculosis H37Rv
2	C, D (C, D)	Putative acyltransferase Rv0859	polymer	403	42460.4	2	UniProt (O53871) Pfam (PF00108) Pfam (PF02803)	Mycobacterium tuberculosis H37Rv
3	AA, BA, CA, DA, E... (C, A, D, B)	SULFATE ION	non-polymer		96.1	23	Chemie (SO4)
4	I (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
5	J (A)	(2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol	non-polymer		400.1	1	Chemie (YMK)
6	K, T (A, B)	[(2~{R})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]borinic acid	non-polymer		268.0	2	Chemie (YLZ)
7	L, U (A, B)	bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide	non-polymer		343.0	2	Chemie (YLN)
8	M, N, O, W, X... (A, B)	[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boronic acid	non-polymer		193.9	6	Chemie (JXL)
9	NA, OA, PA, QA (A, B, C, D)	water	water		18.0	491	Chemie (HOH)

Sequence modifications

A, B: 1 - 720 (UniProt: O53872)

PDB	External Database	Details
Met -15	-	initiating methionine
Gly -14	-	expression tag
Ser -13	-	expression tag
Ser -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
Ser -5	-	expression tag
Gln -4	-	expression tag
Asp -3	-	expression tag
Pro -2	-	expression tag
Asn -1	-	expression tag
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	240932.3
Non-Polymers*	Number of molecules	35
	Total formula weight	5087.2
All*	Total formula weight	246019.5

*Water molecules are not included.