6IX8

The structure of LepI C52A in complex with SAM and its substrate analogue

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	O-methyltransferase lepI	polymer	405	45459.6	2	UniProt (B8NJH3) Pfam (PF00891) In PDB	Aspergillus flavus (strain ATCC 200026 / FGSC A1120 / NRRL 3357 / JCM 12722 / SRRC 167)	Leporins biosynthesis protein I
2	A, B	S-ADENOSYLMETHIONINE	non-polymer		398.4	2	Chemie (SAM)
3	A	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
4	A, B	SODIUM ION	non-polymer		23.0	3	Chemie (NA)
5	A, B	(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione	non-polymer		335.4	2	Chemie (B3O)
6	B	1,2-ETHANEDIOL	non-polymer		62.1	4	Chemie (EDO)
7	B	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
8		water	water		18.0	689	Chemie (HOH)

Sequence modifications

A, B: 2 - 387 (UniProt: B8NJH3)

PDB	External Database	Details
Met -17	-	initiating methionine
Gly -16	-	expression tag
Ser -15	-	expression tag
Ser -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Ser -1	-	expression tag
Asn 0	-	expression tag
Ala 1	-	expression tag
Ala 52	Cys 52	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	90919.2
Non-Polymers*	Number of molecules	16
	Total formula weight	1985.9
All*	Total formula weight	92905.1

*Water molecules are not included.