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5K0C

Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole

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 Residues10
Detailsbinding site for residue NHE A 301
ChainResidue
ATRP143
BHOH475
ALYS144
AASP145
AHOH454
BLYS5
BGLU6
BTRP38
BASN92
B6OZ302

site_idAC2
Number of Residues4
Detailsbinding site for residue EDO A 302
ChainResidue
AASN92
AHOH418
AHOH448
BASN92

site_idAC3
Number of Residues4
Detailsbinding site for residue EDO A 303
ChainResidue
AILE91
AGLN120
AARG146
AHOH423

site_idAC4
Number of Residues13
Detailsbinding site for residue 6OZ A 304
ChainResidue
AGLY66
AMET89
AGLU90
AILE91
AGLY117
AALA118
ASER119
AGLN120
AHIS142
ATRP143
AARG146
BNHE301
B6OZ302

site_idAC5
Number of Residues5
Detailsbinding site for residue NA A 305
ChainResidue
AASP141
AASP169
AASN170
AHOH535
AHOH539

site_idAC6
Number of Residues6
Detailsbinding site for residue NA A 306
ChainResidue
AVAL183
AARG184
ASER186
APHE189
AHOH540
AHOH545

site_idAC7
Number of Residues10
Detailsbinding site for residue NHE B 301
ChainResidue
ALYS5
AGLU6
ATRP38
AASN92
A6OZ304
AHOH474
BTRP143
BLYS144
BASP145
BHOH452

site_idAC8
Number of Residues13
Detailsbinding site for residue 6OZ B 302
ChainResidue
ANHE301
A6OZ304
BGLY66
BMET89
BGLU90
BILE91
BGLY117
BALA118
BSER119
BGLN120
BHIS142
BTRP143
BARG146

site_idAC9
Number of Residues6
Detailsbinding site for residue NA B 303
ChainResidue
BVAL183
BARG184
BSER186
BPHE189
BHOH541
BHOH561

site_idAD1
Number of Residues4
Detailsbinding site for residue NA B 304
ChainResidue
BASP141
BASP169
BASN170
BHOH498

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues32
DetailsTRANSMEM: Helical; Signal-anchor for type II membrane protein => ECO:0000255
ChainResidueDetails
AASP3-PRO19
BASP3-PRO19

site_idSWS_FT_FI2
Number of Residues8
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019, ECO:0000269|PubMed:12237326
ChainResidueDetails
AARG85
ALEU115
AASP133
AARG184
BARG85
BLEU115
BASP133
BARG184

site_idSWS_FT_FI3
Number of Residues6
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019
ChainResidueDetails
AGLY107
ATHR134
ALYS162
BGLY107
BTHR134
BLYS162

site_idSWS_FT_FI4
Number of Residues8
DetailsBINDING:
ChainResidueDetails
ALEU160
ASER187
ATYR212
AGLN213
BLEU160
BSER187
BTYR212
BGLN213

Catalytic Information from CSA
site_idMCSA1
Number of Residues4
DetailsM-CSA 915
ChainResidueDetails
AARG184metal ligand
ASER187proton shuttle (general acid/base)
ATYR212metal ligand
AGLN213metal ligand

site_idMCSA2
Number of Residues4
DetailsM-CSA 915
ChainResidueDetails
BARG184metal ligand
BSER187proton shuttle (general acid/base)
BTYR212metal ligand
BGLN213metal ligand

227561

PDB entries from 2024-11-20

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