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4PYQ

Humanized rat apo-COMT in complex with a ureido-benzamidine

Functional Information from GO Data
ChainGOidnamespacecontents
A0000287molecular_functionmagnesium ion binding
A0006584biological_processcatecholamine metabolic process
A0008171molecular_functionO-methyltransferase activity
A0016206molecular_functioncatechol O-methyltransferase activity
B0000287molecular_functionmagnesium ion binding
B0006584biological_processcatecholamine metabolic process
B0008171molecular_functionO-methyltransferase activity
B0016206molecular_functioncatechol O-methyltransferase activity
Functional Information from PDB Data
site_idAC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE 2X1 A 301
ChainResidue
AILE134
AASN135
APRO136
ATRP186
AASP188

site_idAC2
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACT A 302
ChainResidue
ATRP186
AARG189
AASP193
AHOH440
ALEU108
AGLY109
ASER162
AASP184

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE NA A 303
ChainResidue
AVAL226
AARG227
ASER229
APHE232
BGLU242
BHOH401

site_idAC4
Number of Residues8
DetailsBINDING SITE FOR RESIDUE SO4 A 304
ChainResidue
AALA110
ATYR111
ACYS112
AGLY113
ATYR114
ASER115
AASP184
AHOH402

site_idAC5
Number of Residues3
DetailsBINDING SITE FOR RESIDUE SO4 A 305
ChainResidue
AARG51
ATYR75
ALYS79

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE NA B 301
ChainResidue
AGLU242
AHOH489
BVAL226
BARG227
BSER229
BPHE232

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE 2X1 B 302
ChainResidue
BILE134
BASN135
BPRO136
BTRP186
BASP188
BARG189

site_idAC8
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACT B 303
ChainResidue
BLEU108
BGLY109
BSER162
BASP184
BTRP186
BARG189
BASP193
BHOH468

site_idAC9
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL B 304
ChainResidue
BGLY86
BARG118

site_idBC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 305
ChainResidue
BTYR111
BCYS112
BGLY113
BTYR114
BSER115
BASP184
BHOH427

site_idBC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 B 306
ChainResidue
BARG51
BTYR75
BLYS79
BHOH466

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues8
DetailsBinding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01019","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"12237326","evidenceCode":"ECO:0000269"}]}
ChainResidueDetails

site_idSWS_FT_FI2
Number of Residues6
DetailsBinding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01019","evidenceCode":"ECO:0000255"}]}
ChainResidueDetails

site_idSWS_FT_FI3
Number of Residues14
DetailsBinding site: {}
ChainResidueDetails

Catalytic Information from CSA
site_idMCSA1
Number of Residues5
DetailsM-CSA 915
ChainResidueDetails
AASP184metal ligand
ALYS187proton shuttle (general acid/base)
AASP212metal ligand
AASN213metal ligand
AGLU242electrostatic stabiliser

site_idMCSA2
Number of Residues5
DetailsM-CSA 915
ChainResidueDetails
BASP184metal ligand
BLYS187proton shuttle (general acid/base)
BASP212metal ligand
BASN213metal ligand
BGLU242electrostatic stabiliser

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PDB entries from 2025-07-23

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