5P9Y

humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)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	7JP302
A	HOH423

---

site_id	AC2
Number of Residues	21
Details	binding site for residue 7JP A 302

Chain	Residue
A	ILE91
A	ALA97
A	GLN100
A	GLN101
A	ALA118
A	SER119
A	ASP141
A	HIS142
A	TRP143
A	ASP169
A	ASN170
A	GLU199
A	MG301
A	D1D306
A	HOH423
A	HOH492
A	HOH500
A	MET40
A	GLY66
A	MET89
A	GLU90

---

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

Chain	Residue
A	ASN41
A	VAL42
A	SER72

---

site_id	AC4
Number of Residues	4
Details	binding site for residue CL A 304

Chain	Residue
A	ASP44
A	ALA45
A	TYR200
A	HOH532

---

site_id	AC5
Number of Residues	6
Details	binding site for residue SO4 A 305

Chain	Residue
A	PRO82
A	GLY83
A	ARG85
A	LYS111
A	LYS128
A	HOH408

---

site_id	AC6
Number of Residues	8
Details	binding site for residue NHE A 308

Chain	Residue
A	GLU155
A	TYR182
A	SER188
A	PHE189
A	TYR197
A	PRO215
A	HOH612
A	HOH613

---

site_id	AC7
Number of Residues	12
Details	binding site for residues D1D A 306 and NHE A 307

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	ASN116
A	TYR130
A	MET201
A	7JP302
A	HOH417
A	HOH449
A	HOH514

---

site_id	AC8
Number of Residues	12
Details	binding site for residues D1D A 306 and NHE A 307

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	ASN116
A	TYR130
A	MET201
A	7JP302
A	HOH417
A	HOH449
A	HOH514

---

site_id	AC9
Number of Residues	12
Details	binding site for residues D1D A 306 and NHE A 307

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	ASN116
A	TYR130
A	MET201
A	7JP302
A	HOH417
A	HOH449
A	HOH514

---

site_id	AD1
Number of Residues	12
Details	binding site for residues D1D A 306 and NHE A 307

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	ASN116
A	TYR130
A	MET201
A	7JP302
A	HOH417
A	HOH449
A	HOH514

---

site_id	AD2
Number of Residues	12
Details	binding site for residues D1D A 306 and NHE A 307

Chain	Residue
A	ILE114
A	ASN116
A	TYR130
A	MET201
A	7JP302
A	HOH417
A	HOH449
A	HOH514
A	GLU37
A	TRP38
A	ALA97
A	GLN100

---

site_id	AD3
Number of Residues	12
Details	binding site for residues D1D A 306 and NHE A 307

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	ASN116
A	TYR130
A	MET201
A	7JP302
A	HOH417
A	HOH449
A	HOH514

---

site_id	AD4
Number of Residues	12
Details	binding site for residues D1D A 306 and NHE A 307

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	ASN116
A	TYR130
A	MET201
A	7JP302
A	HOH417
A	HOH449
A	HOH514

---

site_id	AD5
Number of Residues	12
Details	binding site for residues D1D A 306 and NHE A 307

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	ASN116
A	TYR130
A	MET201
A	7JP302
A	HOH417
A	HOH449
A	HOH514

---

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	SER72
A	GLU90
A	VAL42

---

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

---

site_id	SWS_FT_FI3
Number of Residues	5
Details	BINDING:

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

---

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

Chain	Residue	Details
A	SER216
A	SER217
A	SER221

---

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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