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5P9W

rat catechol O-methyltransferase in complex with 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide

Functional Information from GO Data
ChainGOidnamespacecontents
A0000287molecular_functionmagnesium ion binding
A0006584biological_processcatecholamine metabolic process
A0008171molecular_functionO-methyltransferase activity
A0016206molecular_functioncatechol O-methyltransferase activity
Functional Information from PDB Data
site_idAC1
Number of Residues5
Detailsbinding site for residue MG A 301
ChainResidue
AASP141
AASP169
AASN170
A7JN304
AHOH425

site_idAC2
Number of Residues4
Detailsbinding site for residue CL A 302
ChainResidue
AASP44
AALA45
ATYR200
AHOH572

site_idAC3
Number of Residues3
Detailsbinding site for residue CL A 303
ChainResidue
AASN41
AVAL42
ASER72

site_idAC4
Number of Residues28
Detailsbinding site for residue 7JN A 304
ChainResidue
AGLU90
AMET91
AASN92
ATYR95
AALA97
AGLN100
AGLN101
AGLY117
AALA118
ASER119
AGLN120
AASP141
AHIS142
ATRP143
ALYS144
AARG146
AASP169
AASN170
APRO174
ALEU198
AGLU199
AMG301
AD1D308
AHOH425
AHOH443
AHOH502
AHOH527
AHOH540

site_idAC5
Number of Residues5
Detailsbinding site for residue SO4 A 305
ChainResidue
APRO82
AGLY83
AARG85
ALYS111
ALYS128

site_idAC6
Number of Residues5
Detailsbinding site for residue SO4 A 306
ChainResidue
ATRP143
ALYS144
AASP145
AHOH402
AHOH562

site_idAC7
Number of Residues7
Detailsbinding site for residue SO4 A 307
ChainResidue
AASP3
ATHR4
ALYS5
AARG8
AHOH403
AHOH414
AHOH434

site_idAC8
Number of Residues8
Detailsbinding site for residue D1D A 308
ChainResidue
ATRP38
AALA97
AGLN100
AILE114
AMET201
A7JN304
ANHE309
AHOH405

site_idAC9
Number of Residues10
Detailsbinding site for residue NHE A 309
ChainResidue
AGLU37
ATRP38
AALA96
AGLN100
AILE114
ALEU115
AD1D308
AHOH401
AHOH405
AHOH500

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019, ECO:0000269|PubMed:12237326
ChainResidueDetails
AVAL42
ASER72
AGLU90
AASP141

site_idSWS_FT_FI2
Number of Residues3
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019
ChainResidueDetails
AGLU64
AMET91
ASER119

site_idSWS_FT_FI3
Number of Residues5
DetailsBINDING:
ChainResidueDetails
AGLY117
ALYS144
AASP169
AASN170
AGLU199

site_idSWS_FT_FI4
Number of Residues3
DetailsMOD_RES: Phosphoserine => ECO:0007744|PubMed:22673903
ChainResidueDetails
ASER216
ASER217
ASER221

Catalytic Information from CSA
site_idMCSA1
Number of Residues5
DetailsM-CSA 915
ChainResidueDetails
AASP141metal ligand
ALYS144proton shuttle (general acid/base)
AASP169metal ligand
AASN170metal ligand
AGLU199electrostatic stabiliser

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PDB entries from 2024-07-10

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