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2VH0

Structure and property based design of factor Xa inhibitors:biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs

Functional Information from GO Data
ChainGOidnamespacecontents
A0004252molecular_functionserine-type endopeptidase activity
A0006508biological_processproteolysis
B0005509molecular_functioncalcium ion binding
B0005576cellular_componentextracellular region
Functional Information from PDB Data
site_idAC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA A1245
ChainResidue
AASP70
AASN72
AGLN75
AGLU80
AHOH2033
AHOH2034

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG A1246
ChainResidue
ALYS224
AHOH2160
AHOH2162
ATYR185
AASP185
AARG222

site_idAC3
Number of Residues19
DetailsBINDING SITE FOR RESIDUE GSI A1247
ChainResidue
ALYS96
AGLU97
ATHR98
ATYR99
APHE174
AASP189
AALA190
AGLN192
AVAL213
ATRP215
AGLY216
AGLY219
ACYS220
AGLY226
AILE227
ATYR228
AHOH2053
AHOH2055
AHOH2156

Functional Information from PROSITE/UniProt
site_idPS00010
Number of Residues12
DetailsASX_HYDROXYL Aspartic acid and asparagine hydroxylation site. CkDglgeYtCtC
ChainResidueDetails
BCYS-27-CYS-16

site_idPS00011
Number of Residues26
DetailsGLA_1 Vitamin K-dependent carboxylation domain. EcmEEtCsyeearEvfedsdktne.FW
ChainResidueDetails
BGLU-72-TRP-47

site_idPS00022
Number of Residues12
DetailsEGF_1 EGF-like domain signature 1. CtCleGfeGKnC
ChainResidueDetails
BCYS-18-CYS-7

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 Residues12
DetailsEGF_2 EGF-like domain signature 2. CtCleGFegkn....C
ChainResidueDetails
BCYS-18-CYS-7
BCYS21-CYS36

site_idPS01187
Number of Residues25
DetailsEGF_CA Calcium-binding EGF-like domain signature. DgDQCetsp..........Cqnqgk..CkDglgeYtC
ChainResidueDetails
BASP-42-CYS-18

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues11
DetailsMOD_RES: 4-carboxyglutamate => ECO:0000255|PROSITE-ProRule:PRU00463, ECO:0000269|PubMed:6871167
ChainResidueDetails
BGLU-82
BGLU-56
BGLU-49
BGLU-81
BGLU-74
BGLU-72
BGLU-69
BGLU-68
BGLU-63
BGLU-62
BGLU-59

site_idSWS_FT_FI2
Number of Residues1
DetailsMOD_RES: (3R)-3-hydroxyaspartate => ECO:0000269|PubMed:6871167
ChainResidueDetails
BASP-25

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

site_idCSA2
Number of Residues4
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
AASP102
ASER195
AGLY193
AHIS57

site_idCSA3
Number of Residues2
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
AASP102
AHIS57

site_idCSA4
Number of Residues2
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
ASER195
AGLY193

site_idCSA5
Number of Residues2
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
ASER195
AGLY196

site_idCSA6
Number of Residues4
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
ASER195
AASP100
AGLY193
AHIS57

site_idCSA7
Number of Residues4
DetailsAnnotated By Reference To The Literature 1a0j
ChainResidueDetails
AASP102
ASER195
AHIS57
AGLY196

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PDB entries from 2024-07-17

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