5K09

Crystal Structure of COMT in complex with a thiazole ligand

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, D, E...	Catechol O-methyltransferase	polymer	217	24249.7	24	UniProt (P22734) Pfam (PF01596) In PDB	Rattus norvegicus (Norway Rat)
2	U, I, B, O, V...	5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole	non-polymer		299.4	24	Chemie (6PQ)
3	A, N, U, I, B...	POTASSIUM ION	non-polymer		39.1	58	Chemie (K)
4	H, N, I, V, C...	PHOSPHATE ION	non-polymer		95.0	12	Chemie (PO4)
5		water	water		18.0	535	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X: 2 - 217 (UniProt: P22734)

PDB	External Database	Details
Ile 91	Met 91	engineered mutation
Cys 95	Tyr 95	engineered mutation
Glu 156	Lys 156	engineered mutation
Asp 218	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	24
	Total formula weight	581992.7
Non-Polymers*	Number of molecules	94
	Total formula weight	10592.7
All*	Total formula weight	592585.4

*Water molecules are not included.