3CBD

Directed Evolution of cytochrome P450 BM3, to octane monoxygenase 139-3

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Bifunctional P-450/NADPH-P450 reductase	polymer	455	52112.4	2	UniProt (P14779) Pfam (PF00067) In PDB	Bacillus megaterium	Cytochrome P450(BM-3), P450BM-3
2	A, B	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
3	A, B	N-PALMITOYLGLYCINE	non-polymer		313.5	2	Chemie (140)
4		water	water		18.0	281	Chemie (HOH)

Sequence modifications

A, B: 1 - 455 (UniProt: P14779)

PDB	External Database	Details
Ala 78	Val 79	engineered mutation
Tyr 138	His 139	engineered mutation
Ile 175	Thr 176	engineered mutation
Ile 178	Val 179	engineered mutation
Val 184	Ala 185	engineered mutation
Gln 236	His 237	engineered mutation
Gly 252	Glu 253	engineered mutation
Ser 255	Arg 256	engineered mutation
Val 290	Ala 291	engineered mutation
Thr 295	Ala 296	engineered mutation
Val 353	Leu 354	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	104224.8
Non-Polymers*	Number of molecules	4
	Total formula weight	1859.9
All*	Total formula weight	106084.8

*Water molecules are not included.