5K0E

Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000287	molecular_function	magnesium ion binding
A	0006584	biological_process	catecholamine metabolic process
A	0008171	molecular_function	O-methyltransferase activity
A	0016206	molecular_function	catechol O-methyltransferase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	binding site for residue NA A 301

Chain	Residue
A	VAL183
A	ARG184
A	SER186
A	PHE189
A	HOH445

---

site_id	AC2
Number of Residues	7
Details	binding site for residue NHE A 302

Chain	Residue
A	TRP143
A	LYS144
A	ASP145
A	LYS5
A	GLU6
A	ASN92
A	CYS95

---

site_id	AC3
Number of Residues	5
Details	binding site for residue CL A 303

Chain	Residue
A	MET40
A	TYR68
A	CYS69
A	GLY70
A	TYR71

---

site_id	AC4
Number of Residues	11
Details	binding site for residue 6OZ A 304

Chain	Residue
A	GLY66
A	MET89
A	GLU90
A	ILE91
A	GLY117
A	ALA118
A	SER119
A	GLN120
A	HIS142
A	TRP143
A	ARG146

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01019","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"12237326","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	3
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01019","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	7
Details	Binding site: {}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"22673903","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	5
Details	M-CSA 915

Chain	Residue	Details
A	ASP141	metal ligand
A	LYS144	proton shuttle (general acid/base)
A	ASP169	metal ligand
A	ASN170	metal ligand
A	GLU199	electrostatic stabiliser

---