5PA4

humanized rat COMT in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one

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	7JD303
A	HOH441

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site_id	AC2
Number of Residues	18
Details	binding site for residue SAH A 302

Chain	Residue
A	ALA67
A	TYR68
A	TYR71
A	SER72
A	GLU90
A	ILE91
A	GLY117
A	ALA118
A	SER119
A	GLN120
A	ASP141
A	HIS142
A	7JD303
A	HOH424
A	MET40
A	ASN41
A	VAL42
A	GLY66

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site_id	AC3
Number of Residues	14
Details	binding site for residue 7JD A 303

Chain	Residue
A	MET40
A	ALA97
A	GLN100
A	GLN101
A	ASP141
A	HIS142
A	TRP143
A	ASP169
A	ASN170
A	GLU199
A	MG301
A	SAH302
A	HOH421
A	HOH441

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site_id	AC4
Number of Residues	5
Details	binding site for residue SO4 A 304

Chain	Residue
A	PRO82
A	GLY83
A	ARG85
A	LYS111
A	LYS128

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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

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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

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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

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