5P9P

humanized rat COMT in complex with 5,6-bis(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	7JG306
A	HOH433

---

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

Chain	Residue
A	ASP44
A	ALA45
A	TYR200
A	HOH535

---

site_id	AC3
Number of Residues	5
Details	binding site for residue SO4 A 303

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

---

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

Chain	Residue
A	MET40
A	ASN41
A	VAL42
A	GLY66
A	ALA67
A	TYR68
A	TYR71
A	SER72
A	MET89
A	GLU90
A	ILE91
A	GLY117
A	ALA118
A	SER119
A	GLN120
A	ASP141
A	HIS142
A	ARG146
A	7JG306
A	HOH438
A	HOH440
A	HOH588
A	HOH599

---

site_id	AC5
Number of Residues	16
Details	binding site for residue 7JG A 306

Chain	Residue
A	TRP38
A	MET40
A	ALA97
A	GLN100
A	ASN104
A	ASP141
A	HIS142
A	TRP143
A	ASP169
A	ASN170
A	GLU199
A	MG301
A	SAH304
A	D1D308
A	HOH433
A	HOH511

---

site_id	AC6
Number of Residues	8
Details	binding site for residue DMS A 307

Chain	Residue
A	ASP3
A	THR4
A	LYS5
A	ARG8
A	HOH451
A	HOH459
A	HOH539
A	HOH602

---

site_id	AC7
Number of Residues	13
Details	binding site for residues NHE A 305 and D1D A 308

Chain	Residue
A	LYS36
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	ASN116
A	MET201
A	7JG306
A	HOH422
A	HOH642

---

site_id	AC8
Number of Residues	13
Details	binding site for residues NHE A 305 and D1D A 308

Chain	Residue
A	LYS36
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	ASN116
A	MET201
A	7JG306
A	HOH422
A	HOH642

---

site_id	AC9
Number of Residues	13
Details	binding site for residues NHE A 305 and D1D A 308

Chain	Residue
A	HOH642
A	LYS36
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	ASN116
A	MET201
A	7JG306
A	HOH422

---

site_id	AD1
Number of Residues	13
Details	binding site for residues NHE A 305 and D1D A 308

Chain	Residue
A	LYS36
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	ASN116
A	MET201
A	7JG306
A	HOH422
A	HOH642

---

site_id	AD2
Number of Residues	13
Details	binding site for residues NHE A 305 and D1D A 308

Chain	Residue
A	LYS36
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	ASN116
A	MET201
A	7JG306
A	HOH422
A	HOH642

---

site_id	AD3
Number of Residues	13
Details	binding site for residues NHE A 305 and D1D A 308

Chain	Residue
A	LYS36
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	ASN116
A	MET201
A	7JG306
A	HOH422
A	HOH642

---

site_id	AD4
Number of Residues	13
Details	binding site for residues NHE A 305 and D1D A 308

Chain	Residue
A	LYS36
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	ASN116
A	MET201
A	7JG306
A	HOH422
A	HOH642

---

site_id	AD5
Number of Residues	13
Details	binding site for residues NHE A 305 and D1D A 308

Chain	Residue
A	LYS36
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	ASN116
A	MET201
A	7JG306
A	HOH422
A	HOH642

---

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

---

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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