3OE5

Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-containing inhibitor - humanized form

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 222

Chain	Residue
A	ASP141
A	ASP169
A	ASN170
A	611223
A	HOH236

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site_id	AC2
Number of Residues	21
Details	BINDING SITE FOR RESIDUE 611 A 223

Chain	Residue
A	MET89
A	GLU90
A	ILE91
A	ASN92
A	ALA118
A	SER119
A	ASP141
A	HIS142
A	TRP143
A	LYS144
A	ASP169
A	ASN170
A	PRO174
A	GLU199
A	MG222
A	HOH236
A	HOH322
A	TRP38
A	MET40
A	GLY66
A	TYR68

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019, ECO:0000269|PubMed:12237326

Chain	Residue	Details
A	ASP141
A	VAL42
A	SER72
A	GLU90

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site_id	SWS_FT_FI2
Number of Residues	3
Details	BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019

Chain	Residue	Details
A	ILE91
A	SER119
A	GLU64

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site_id	SWS_FT_FI3
Number of Residues	5
Details	BINDING:

Chain	Residue	Details
A	LYS144
A	ASP169
A	ASN170
A	GLU199
A	GLY117

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site_id	SWS_FT_FI4
Number of Residues	3
Details	MOD_RES: Phosphoserine => ECO:0007744|PubMed:22673903

Chain	Residue	Details
A	SER221
A	SER216
A	SER217

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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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