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3Q3Y

Complex structure of HEVB EV93 main protease 3C with Compound 1 (AG7404)

Functional Information from GO Data
ChainGOidnamespacecontents
A0004197molecular_functioncysteine-type endopeptidase activity
A0006508biological_processproteolysis
B0004197molecular_functioncysteine-type endopeptidase activity
B0006508biological_processproteolysis
Functional Information from PDB Data
site_idAC1
Number of Residues29
DetailsBINDING SITE FOR RESIDUE XNV A 190
ChainResidue
AGLY23
AALA144
AGLY145
ACYS147
AHIS161
AVAL162
AGLY163
AGLY164
AASN165
AGLN168
APHE170
AGLU24
AEDO193
AHOH214
AHOH245
AHOH322
AHOH323
AHOH336
AHOH412
AHOH439
AHOH536
BHIS167
APHE25
AARG39
AHIS40
AGLU71
ALEU127
AGLY128
ATHR142

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO A 191
ChainResidue
ATYR31
ATRP34
ALYS60
ALEU74
ATYR178
APHE179
AASN180

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 192
ChainResidue
ALYS19
ATHR20
AGLU21
ALEU48
AHOH229
AHOH466

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 193
ChainResidue
AGLY128
AXNV190
AHOH257
AHOH440
AHOH531

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 194
ChainResidue
APHE6
APHE89
AGLY155
AHOH274
AHOH282
AHOH529

site_idAC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE PI A 195
ChainResidue
AASP64
ALYS65
AARG134
AHIS177
AHOH242
AHOH437
AHOH438

site_idAC7
Number of Residues11
DetailsBINDING SITE FOR RESIDUE PI A 196
ChainResidue
AMET49
AGLN52
AVAL54
AARG79
ALYS133
AHOH199
AHOH213
AHOH261
AHOH290
AHOH292
AHOH374

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE NH4 A 197
ChainResidue
ATHR20
AGLU21
ATYR22
AALA41
ALYS42
AHOH505

site_idAC9
Number of Residues5
DetailsBINDING SITE FOR RESIDUE NH4 A 198
ChainResidue
AASN111
AHOH501
BPRO115
BPHE140
BHOH299

site_idBC1
Number of Residues25
DetailsBINDING SITE FOR RESIDUE XNV B 190
ChainResidue
BPHE170
BHOH204
BHOH228
BHOH375
BHOH447
BHOH448
BHOH469
BHOH530
AHIS167
BGLY23
BGLU24
BPHE25
BHIS40
BLEU127
BGLY128
BTHR142
BALA144
BGLY145
BCYS147
BHIS161
BVAL162
BGLY163
BGLY164
BASN165
BGLN168

site_idBC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO B 191
ChainResidue
BTYR31
BTRP34
BLYS60
BLEU74
BTYR178
BPHE179
BASN180

site_idBC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO B 192
ChainResidue
BLYS19
BTHR20
BGLU21
BTHR46
BLEU48
BHOH301

site_idBC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO B 193
ChainResidue
AARG33
BTYR31
BTRP34
BLYS76
BASN180
BHOH534
BHOH538

site_idBC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO B 194
ChainResidue
BASP51
BGLN52
BPRO131
BHOH229
BHOH305
BHOH324

site_idBC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE PI B 195
ChainResidue
BASP64
BLYS65
BARG134
BHIS177
BHOH251
BHOH494
BHOH495

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PDB entries from 2024-07-17

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