5LQK

Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-[(4-methylphenyl)methyl]benzamide

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 MG A 301

Chain	Residue
A	ASP141
A	ASP169
A	ASN170
A	72M304
A	HOH408

---

site_id	AC2
Number of Residues	4
Details	binding site for residue CL A 302

Chain	Residue
A	ASN41
A	VAL42
A	SER72
A	HOH404

---

site_id	AC3
Number of Residues	3
Details	binding site for residue CL A 303

Chain	Residue
A	ASP44
A	TYR200
A	HOH419

---

site_id	AC4
Number of Residues	23
Details	binding site for residue 72M A 304

Chain	Residue
A	TRP38
A	TRP38
A	MET40
A	GLY66
A	TYR68
A	MET89
A	GLU90
A	ILE91
A	ASN92
A	GLY117
A	SER119
A	GLN120
A	ASP141
A	HIS142
A	TRP143
A	LYS144
A	ASP169
A	ASN170
A	PRO174
A	LEU198
A	GLU199
A	MG301
A	HOH408

---

site_id	AC5
Number of Residues	5
Details	binding site for residue NHE A 305

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

---

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	2
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"22673903","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

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

---