4CRB

Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design

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Functional Information from GO Data

ChainGOidnamespacecontents
A0070062cellular_componentextracellular exosome
A0005576cellular_componentextracellular region
A0005615cellular_componentextracellular space
A0016020cellular_componentmembrane
A0005886cellular_componentplasma membrane
A0008201molecular_functionheparin binding
A0042802molecular_functionidentical protein binding
A0070009molecular_functionserine-type aminopeptidase activity
A0004252molecular_functionserine-type endopeptidase activity
A0007596biological_processblood coagulation
A0007597biological_processblood coagulation, intrinsic pathway
A0031639biological_processplasminogen activation
A0051919biological_processpositive regulation of fibrinolysis
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Functional Information from PDB Data

site_idNumber of ResiduesDetails
AC13BINDING SITE FOR RESIDUE GOL A 1483
ChainResidue
AARG37
A7P01485
AHOH2119

AC27BINDING SITE FOR RESIDUE GOL A 1484
ChainResidue
AHIS57
ASER214
ATRP215
A7P01485
AHOH2035
AHOH2104
AHOH2108

AC325BINDING SITE FOR RESIDUE 7P0 A 1485
ChainResidue
AHIS38
ALEU39
AHIS57
ATYR143
AILE151
AASP189
AALA190
ACYS191
ALYS192
AGLY193
AASP194
ASER195
ATHR213
ATRP215
AGLY216
AGLY218
ACYS219
AGLY226
AVAL227
AGOL1483
AGOL1484
AHOH2025
AHOH2027
AHOH2104
AHOH2121

AC45BINDING SITE FOR RESIDUE SO4 A 1486
ChainResidue
ATHR20
AALA21
AGLN48
AGLN86
AARG144

AC53BINDING SITE FOR RESIDUE SO4 A 1487
ChainResidue
ALYS202
ATRP203
AHOH2010

AC69BINDING SITE FOR RESIDUE SO4 A 1488
ChainResidue
ALYS127
ALYS127
ALYS127
AARG130
AARG130
AARG130
AHOH2122
AHOH2122
AHOH2122

AC73BINDING SITE FOR RESIDUE SO4 A 1489
ChainResidue
ATYR184
AARG185
AGLU186

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Functional Information from PDB atom coordinates for the "HETATM" binding sites

site_idNumber of ResiduesDetails
GOL_4crb_A_14834GLYCEROL binding site
ChainResidueligand
ATHR35GOL: GLYCEROL
AARG37-LEU39GOL: GLYCEROL

7P0_4crb_A_148526N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE binding site
ChainResidueligand
AARG37-CYS407P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
AHIS57-CYS587P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
ATYR1437P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
ALEU1467P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
AILE1517P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
AASP189-SER1957P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
ATHR213-CYS2197P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
AGLY226-TYR2287P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE

GOL_4crb_A_14845GLYCEROL binding site
ChainResidueligand
AHIS57GOL: GLYCEROL
AALA97GOL: GLYCEROL
ASER214-GLY216GOL: GLYCEROL

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Functional Information from PROSITE/UniProt

site_idNumber of ResiduesDetails
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Functional Information from SwissProt/UniProt

site_idNumber of ResiduesDetails
SWS_FT_FI13Charge relay system.
ChainResidueDetails
AHIS44
AASP93
ASER188

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Catalytic Information from CSA

site_idNumber of ResiduesDetails