Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

5P9N

humanized rat COMT in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide at 1.17A

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	6
Details	binding site for residue MG A 301

Chain	Residue
A	ASP141
A	ASP169
A	ASN170
A	7JE307
A	8JE308
A	HOH416

site_id	AC2
Number of Residues	3
Details	binding site for residue CL A 302

Chain	Residue
A	ASN41
A	VAL42
A	SER72

site_id	AC3
Number of Residues	4
Details	binding site for residue CL A 303

Chain	Residue
A	ASP44
A	ALA45
A	TYR200
A	HOH556

site_id	AC4
Number of Residues	4
Details	binding site for residue SO4 A 306

Chain	Residue
A	GLY83
A	ARG85
A	LYS111
A	LYS128

site_id	AC5
Number of Residues	25
Details	binding site for residue 7JE A 307

Chain	Residue
A	MET40
A	GLY66
A	MET89
A	GLU90
A	ILE91
A	ALA97
A	GLN100
A	GLN101
A	SER119
A	GLN120
A	ASP141
A	HIS142
A	TRP143
A	LYS144
A	ARG146
A	ASP169
A	ASN170
A	GLU199
A	MG301
A	NHE304
A	D1D305
A	8JE308
A	HOH416
A	HOH454
A	HOH518

site_id	AC6
Number of Residues	24
Details	binding site for residue 8JE A 308

Chain	Residue
A	MET40
A	MET89
A	GLU90
A	ILE91
A	ALA97
A	GLN100
A	GLN101
A	SER119
A	GLN120
A	ASP141
A	HIS142
A	TRP143
A	LYS144
A	ARG146
A	ASP169
A	ASN170
A	GLU199
A	MG301
A	NHE304
A	D1D305
A	7JE307
A	HOH416
A	HOH454
A	HOH518

site_id	AC7
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AC8
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AC9
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97

site_id	AD1
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AD2
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AD3
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AD4
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AD5
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AD6
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AD7
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AD8
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AD9
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AE1
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AE2
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AE3
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AE4
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AE5
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AE6
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AE7
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AE8
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AE9
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

site_id	AF1
Number of Residues	14
Details	binding site for residues NHE A 304 and D1D A 305

Chain	Residue
A	LYS5
A	GLU37
A	TRP38
A	ALA96
A	ALA97
A	GLN100
A	ILE114
A	LEU115
A	MET201
A	7JE307
A	8JE308
A	HOH402
A	HOH428
A	HOH554

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

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)