4QUR

Crystal Structure of stachydrine demethylase in complex with cyanide, oxygen, and N-methyl proline in a new orientation

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	monoxygenase; demethylase	polymer	435	49115.4	1	UniProt (Q92ZP9) Pfam (PF00355) Pfam (PF00848)	Sinorhizobium meliloti 1021 (Ensifer meliloti)	Stachydrine demethylase
2	B (A)	FE2/S2 (INORGANIC) CLUSTER	non-polymer		175.8	1	Chemie (FES)
3	C (A)	FE (III) ION	non-polymer		55.8	1	Chemie (FE)
4	D (A)	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	1	Chemie (TRS)
5	E (A)	COBALT HEXAMMINE(III)	non-polymer		161.1	1	Chemie (NCO)
6	F (A)	1-methyl-L-proline	non-polymer		129.2	1	Chemie (3BY)
7	G (A)	OXYGEN MOLECULE	non-polymer		32.0	1	Chemie (OXY)
8	H (A)	CYANIDE ION	non-polymer		26.0	1	Chemie (CYN)
9	I (A)	water	water		18.0	255	Chemie (HOH)

Sequence modifications

A: 1 - 412 (UniProt: Q92ZP9)

PDB	External Database	Details
Met -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
Ser -15	-	expression tag
Ser -14	-	expression tag
Gly -13	-	expression tag
Val -12	-	expression tag
Asp -11	-	expression tag
Leu -10	-	expression tag
Gly -9	-	expression tag
Thr -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
Met 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	49115.4
Non-Polymers*	Number of molecules	7
	Total formula weight	702.1
All*	Total formula weight	49817.5

*Water molecules are not included.