6I3D

Crystal structure of Human soluble catechol O-methyltransferase in complex with 3,5-dinitrocatechol and Sinefungin

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)	Catechol O-methyltransferase	polymer	232	25970.6	2	UniProt (P21964) Pfam (PF01596)	Homo sapiens (Human)
2	C, F (A, B)	3,5-DINITROCATECHOL	non-polymer		200.1	2	Chemie (DNC)
3	D, G (A, B)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
4	E, H (A, B)	SINEFUNGIN	non-polymer		381.4	2	Chemie (SFG)
5	I, J (A, B)	water	water		18.0	421	Chemie (HOH)

Sequence modifications

A, B: 2 - 221 (UniProt: P21964)

PDB	External Database	Details
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
Glu -4	-	expression tag
Asn -3	-	expression tag
Leu -2	-	expression tag
Tyr -1	-	expression tag
Phe 0	-	expression tag
Gln 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	51941.2
Non-Polymers*	Number of molecules	6
	Total formula weight	1211.6
All*	Total formula weight	53152.8

*Water molecules are not included.