4BJK

CYP51 of Trypanosoma brucei bound to (S)-N-(3-(1H-indol-3-yl)-1-oxo-1- (pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4- carboxamide

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)	LANOSTEROL 14-ALPHA-DEMETHYLASE	polymer	469	53001.6	4	UniProt (Q385E8) Pfam (PF00067)	TRYPANOSOMA BRUCEI	STEROL 14-DEMETHYLASE CYP51
2	E, G, I, K (A, B, C, D)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
3	F, H, J, L (A, B, C, D)	3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide	non-polymer		496.5	4	Chemie (18I)
4	M, N, O, P (A, B, C, D)	water	water		18.0	136	Chemie (HOH)

Sequence modifications

A, B, C, D: 32 - 481 (UniProt: Q385E8)

PDB	External Database	Details
Met 21	-	expression tag
Ala 22	-	expression tag
Lys 23	-	expression tag
Lys 24	-	expression tag
Thr 25	-	expression tag
Ser 26	-	expression tag
Ser 27	-	expression tag
Lys 28	-	expression tag
Gly 29	-	expression tag
Lys 30	-	expression tag
Leu 31	-	expression tag
His 482	-	expression tag
His 483	-	expression tag
His 484	-	expression tag
His 485	-	expression tag
His 486	-	expression tag
His 487	-	expression tag
His 488	-	expression tag
His 489	-	expression tag
Met 34	Val 34	engineered mutation
Ala 249	Glu 249	engineered mutation
Ala 250	Glu 250	engineered mutation
Ala 251	Glu 251	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	212006.3
Non-Polymers*	Number of molecules	8
	Total formula weight	4452.0
All*	Total formula weight	216458.3

*Water molecules are not included.