6K24

Structure of the Rhodium Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan

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)	Bifunctional cytochrome P450/NADPH--P450 reductase	polymer	481	54979.5	2	UniProt (F2Q7T0) UniProt (by SIFTS) (P14779)	Bacillus megaterium
2	C, F (A, B)	(2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid	non-polymer		488.7	2	Chemie (WAA)
3	D, G (A, B)	MESOPORPHYRIN IX CONTAINING Rh	non-polymer		667.6	2	Chemie (CV0)
4	E, H (A, B)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
5	I, J (A, B)	water	water		18.0	298	Chemie (HOH)

Sequence modifications

A, B: 1 - 456 (UniProt: F2Q7T0)

PDB	External Database	Details
Met -18	-	expression tag
Trp -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
Pro -14	-	expression tag
Gln -13	-	expression tag
Phe -12	-	expression tag
Glu -11	-	expression tag
Lys -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag
Leu 457	-	expression tag
Pro 458	-	expression tag
Ala 459	-	expression tag
Thr 460	-	expression tag
Gly 461	-	expression tag
Gly 462	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	109959.0
Non-Polymers*	Number of molecules	6
	Total formula weight	2468.7
All*	Total formula weight	112427.8

*Water molecules are not included.