5K01

Crystal Structure of COMT in complex with 2,7-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Catechol O-methyltransferase	polymer	214	23990.5	1	UniProt (P22734) Pfam (PF01596) In PDB	Rattus norvegicus (Rat)
2	A	2,7-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine	non-polymer		212.3	1	Chemie (6OW)
3	A	POTASSIUM ION	non-polymer		39.1	1	Chemie (K)
4		water	water		18.0	229	Chemie (HOH)

Sequence modifications

A: 3 - 216 (UniProt: P22734)

PDB	External Database	Details
Arg 11	Arg 54	conflict
Tyr 12	Tyr 55	conflict
Gln 14	Gln 57	conflict
Asn 16	Asn 59	conflict
Lys 18	Lys 61	conflict
Asp 21	Asp 64	conflict
Pro 22	Pro 65	conflict
Thr 34	Thr 77	conflict
Ala 45	Ala 88	conflict
Gln 48	Gln 91	conflict
Met 50	Met 93	conflict
Arg 55	Arg 98	conflict
Tyr 57	Tyr 100	conflict
Ser 58	Ser 101	conflict
Leu 61	Leu 104	conflict
Val 62	Val 105	conflict
Gln 81	Gln 124	conflict
Leu 87	Leu 130	conflict
Met 89	Met 132	conflict
Gln 101	Gln 144	conflict
Leu 103	Leu 146	conflict
Asn 104	Asn 147	conflict
Leu 108	Leu 151	conflict
Gln 109	Gln 152	conflict
Ile 114	Ile 157	conflict
Leu 115	Leu 158	conflict
Asn 116	Asn 159	conflict
Leu 122	Leu 165	conflict
Lys 156	Lys 199	conflict
Val 173	Val 216	conflict
Thr 176	Thr 219	conflict
Tyr 182	Tyr 225	conflict
Ser 188	Ser 231	conflict
Ser 195	Ser 238	conflict
Tyr 197	Tyr 240	conflict
Met 201	Met 244	conflict
Lys 202	Lys 245	conflict
Gln 213	Gln 256	conflict
Ser 216	Ser 259	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	23990.5
Non-Polymers*	Number of molecules	2
	Total formula weight	251.3
All*	Total formula weight	24241.9

*Water molecules are not included.