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3KL6

Discovery of Tetrahydropyrimidin-2(1H)-one derivative TAK-442: A potent, selective and orally active factor Xa inhibitor

Functional Information from GO Data
ChainGOidnamespacecontents
A0004252molecular_functionserine-type endopeptidase activity
A0006508biological_processproteolysis
Functional Information from PDB Data
site_idAC1
Number of Residues21
DetailsBINDING SITE FOR RESIDUE 443 A 1
ChainResidue
AGLU97
ATRP215
AGLY216
AGLY219
ACYS220
AGLY226
AILE227
ATYR228
AHOH262
AHOH347
AHOH357
ATHR98
AEDO905
BEDO903
APHE174
AASP189
AALA190
AGLN192
ASER195
AVAL213
ASER214

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 902
ChainResidue
ASER171
AGLY216
AGLU217
ALYS224
ATYR225

site_idAC3
Number of Residues3
DetailsBINDING SITE FOR RESIDUE EDO A 904
ChainResidue
AARG63
APHE64
AVAL88

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 905
ChainResidue
A4431
AGLY219
AARG222
BHOH192
BEDO903

site_idAC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE CA A 252
ChainResidue
AGLU124
AASP126
AHIS145
BHIS13

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CA A 2
ChainResidue
ATYR185
AASP185
AARG222
ALYS224
AHOH387

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CA A 3
ChainResidue
AASP70
AASN72
AGLN75
AGLU77
AGLU80

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO B 903
ChainResidue
A4431
AARG143
ALYS148
AEDO905
BGLU15
BHOH82
BHOH192

Functional Information from PROSITE/UniProt
site_idPS00134
Number of Residues6
DetailsTRYPSIN_HIS Serine proteases, trypsin family, histidine active site. LTAAHC
ChainResidueDetails
ALEU53-CYS58

site_idPS00135
Number of Residues12
DetailsTRYPSIN_SER Serine proteases, trypsin family, serine active site. DAcqGDSGGPHV
ChainResidueDetails
AASP189-VAL200

site_idPS01186
Number of Residues16
DetailsEGF_2 EGF-like domain signature 2. CsCarGYtladngkaC
ChainResidueDetails
BCYS21-CYS36

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues3
DetailsACT_SITE: Charge relay system
ChainResidueDetails
AHIS57
AASP102
ASER195

Catalytic Information from CSA
site_idCSA1
Number of Residues3
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
AASP102
ASER195
AHIS57

site_idCSA2
Number of Residues2
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
AASP102
AHIS57

site_idCSA3
Number of Residues2
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
ASER195
AGLY193

site_idCSA4
Number of Residues2
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
ASER195
AGLY196

site_idCSA5
Number of Residues4
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
ASER195
AASP100
AGLY193
AHIS57

site_idCSA6
Number of Residues4
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
AASP102
ASER195
AHIS57
AGLY196

site_idCSA7
Number of Residues4
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
AASP102
ASER195
AGLY193
AHIS57

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PDB entries from 2024-07-10

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