4WG2

P411BM3-CIS T438S I263F regioselective C-H amination catalyst

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 (A, B, C)	Bifunctional P-450/NADPH-P450 reductase	polymer	469	53611.1	3	UniProt (P14779) Pfam (PF00067)	Bacillus megaterium	Cytochrome P450(BM-3),Cytochrome P450BM-3
2	D, E, H (A, C)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
3	F, G, I (A, B, C)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	3	Chemie (HEM)
4	J, K, L (A, B, C)	water	water		18.0	66	Chemie (HOH)

Sequence modifications

A, B, C: 1 - 463 (UniProt: P14779)

PDB	External Database	Details
Ala 78	Val 79	engineered mutation
Val 87	Phe 88	engineered mutation
Ser 142	Pro 143	engineered mutation
Ile 175	Thr 176	engineered mutation
Val 184	Ala 185	engineered mutation
Arg 226	Ser 227	engineered mutation
Gln 236	His 237	engineered mutation
Gly 252	Glu 253	engineered mutation
Phe 263	Ile 264	engineered mutation
Ala 268	Thr 269	engineered mutation
Val 290	Ala 291	engineered mutation
Val 353	Leu 354	engineered mutation
Val 366	Ile 367	engineered mutation
Ser 400	Cys 401	engineered mutation
Ser 438	Thr 439	engineered mutation
Lys 442	Glu 443	engineered mutation
His 464	-	expression tag
His 465	-	expression tag
His 466	-	expression tag
His 467	-	expression tag
His 468	-	expression tag
His 469	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	160833.2
Non-Polymers*	Number of molecules	6
	Total formula weight	2137.6
All*	Total formula weight	162970.8

*Water molecules are not included.