2XC3

X-ray structure of Mycobacterium tuberculosis cyp125 bound to the reverse type I inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	PUTATIVE CYTOCHROME P450 125	polymer	424	47593.5	1	UniProt (P63709) Pfam (PF00067) UniProt (by SIFTS) (P9WPP1) In PDB	MYCOBACTERIUM TUBERCULOSIS	CYP125A1
2	A	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	1	Chemie (HEM)
3	A	NALPHA-[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]-N-PYRIDIN-4-YL-D-TRYPTOPHANAMIDE	non-polymer		404.5	1	Chemie (RT8)
4		water	water		18.0	584	Chemie (HOH)

Sequence modifications

A: 17 - 433 (UniProt: P63709)

PDB	External Database	Details
Met 10	-	expression tag
His 11	-	expression tag
His 12	-	expression tag
His 13	-	expression tag
His 14	-	expression tag
His 15	-	expression tag
His 16	-	expression tag
Met 17	Val 17	engineered mutation
Leu 429	Cys 429	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	47593.5
Non-Polymers*	Number of molecules	2
	Total formula weight	1021.0
All*	Total formula weight	48614.5

*Water molecules are not included.