6O5Y

Structure of Human Cytochrome P450 1A1 with 5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-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)	Cytochrome P450 1A1	polymer	491	55944.2	4	UniProt (P04798) Pfam (PF00067)	Homo sapiens (Human)	CYPIA1,Cytochrome P450 form 6,Cytochrome P450-C,Cytochrome P450-P1
2	E, G, I, J (A, B, C, D)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
3	F (A)	5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide	non-polymer		465.5	1	Chemie (KUV)
4	H (B)	NITRATE ION	non-polymer		62.0	1	Chemie (NO3)
5	K, L (A, B)	water	water		18.0	10	Chemie (HOH)

Sequence modifications

A, B, C, D: 35 - 512 (UniProt: P04798)

PDB	External Database	Details
Met 28	-	initiating methionine
Ala 29	-	expression tag
Lys 30	-	expression tag
Lys 31	-	expression tag
Thr 32	-	expression tag
Ser 33	-	expression tag
Ser 34	-	expression tag
His 513	-	expression tag
His 514	-	expression tag
His 515	-	expression tag
His 516	-	expression tag
His 517	-	expression tag
His 518	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	223776.6
Non-Polymers*	Number of molecules	6
	Total formula weight	2993.4
All*	Total formula weight	226770.1

*Water molecules are not included.