5P96

rat catechol O-methyltransferase in complex with N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.40A

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	77H302
A	HOH429

---

site_id	AC2
Number of Residues	25
Details	binding site for residue 77H A 302

Chain	Residue
A	GLN100
A	GLN101
A	GLY117
A	ALA118
A	SER119
A	GLN120
A	ASP141
A	HIS142
A	TRP143
A	LYS144
A	ASP169
A	ASN170
A	GLU199
A	MG301
A	D1D303
A	NHE304
A	HOH406
A	HOH429
A	HOH456
A	HOH512
A	HOH566
A	MET40
A	GLU90
A	MET91
A	ALA97

---

site_id	AC3
Number of Residues	3
Details	binding site for residue CL A 305

Chain	Residue
A	ASN41
A	VAL42
A	SER72

---

site_id	AC4
Number of Residues	3
Details	binding site for residue CL A 306

Chain	Residue
A	ASP44
A	ALA45
A	TYR200

---

site_id	AC5
Number of Residues	5
Details	binding site for residue SO4 A 307

Chain	Residue
A	PRO82
A	GLY83
A	ARG85
A	LYS111
A	HOH407

---

site_id	AC6
Number of Residues	7
Details	binding site for residue SO4 A 308

Chain	Residue
A	ASP3
A	THR4
A	LYS5
A	ARG8
A	HOH405
A	HOH487
A	HOH543

---

site_id	AC7
Number of Residues	11
Details	binding site for residues D1D A 303 and NHE A 304

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	LEU198
A	MET201
A	77H302
A	HOH417
A	HOH562

---

site_id	AC8
Number of Residues	11
Details	binding site for residues D1D A 303 and NHE A 304

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	LEU198
A	MET201
A	77H302
A	HOH417
A	HOH562

---

site_id	AC9
Number of Residues	11
Details	binding site for residues D1D A 303 and NHE A 304

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	LEU198
A	MET201
A	77H302
A	HOH417
A	HOH562

---

site_id	AD1
Number of Residues	11
Details	binding site for residues D1D A 303 and NHE A 304

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	LEU198
A	MET201
A	77H302
A	HOH417
A	HOH562

---

site_id	AD2
Number of Residues	11
Details	binding site for residues D1D A 303 and NHE A 304

Chain	Residue
A	MET201
A	77H302
A	HOH417
A	HOH562
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	LEU198

---

site_id	AD3
Number of Residues	11
Details	binding site for residues D1D A 303 and NHE A 304

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	LEU198
A	MET201
A	77H302
A	HOH417
A	HOH562

---

site_id	AD4
Number of Residues	11
Details	binding site for residues D1D A 303 and NHE A 304

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	LEU198
A	MET201
A	77H302
A	HOH417
A	HOH562

---

site_id	AD5
Number of Residues	11
Details	binding site for residues D1D A 303 and NHE A 304

Chain	Residue
A	GLU37
A	TRP38
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	LEU198
A	MET201
A	77H302
A	HOH417
A	HOH562

---

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

---

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

---