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6E7J

HIV-1 wild type protease with GRL-042-17A, 3-phenylhexahydro-2h-cyclopenta[d]oxazol-2-one with a bicyclic oxazolidinone scaffold as the P2 ligand

Functional Information from GO Data
ChainGOidnamespacecontents
A0004190molecular_functionaspartic-type endopeptidase activity
A0006508biological_processproteolysis
B0004190molecular_functionaspartic-type endopeptidase activity
B0006508biological_processproteolysis
Functional Information from PDB Data
site_idAC1
Number of Residues22
Detailsbinding site for residue HWY A 201
ChainResidue
AASP25
AHOH321
AHOH323
BARG8
BASP25
BGLY27
BALA28
BASP30
BVAL32
BILE47
BGLY48
AGLY27
BGLY49
BVAL82
BILE84
AALA28
AASP29
AASP30
AGLY48
AGLY49
AILE50
AVAL82

site_idAC2
Number of Residues6
Detailsbinding site for residue NA A 202
ChainResidue
AASP60
AHOH315
AHOH319
AHOH327
AHOH342
AHOH350

site_idAC3
Number of Residues4
Detailsbinding site for residue CL A 203
ChainResidue
ATHR74
AASN88
AHOH364
BARG41

site_idAC4
Number of Residues2
Detailsbinding site for residue CL A 204
ChainResidue
ALYS7
AARG8

site_idAC5
Number of Residues6
Detailsbinding site for residue NA B 101
ChainResidue
BASP60
BHOH212
BHOH214
BHOH245
BHOH250
BHOH269

site_idAC6
Number of Residues2
Detailsbinding site for residue CL B 102
ChainResidue
BTRP6
BLYS55

site_idAC7
Number of Residues3
Detailsbinding site for residue CL B 103
ChainResidue
BTHR74
BASN88
BHOH242

Functional Information from PROSITE/UniProt
site_idPS00141
Number of Residues12
DetailsASP_PROTEASE Eukaryotic and viral aspartyl proteases active site. ALLDTGADDTVI
ChainResidueDetails
AALA22-ILE33

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsACT_SITE: For protease activity; shared with dimeric partner => ECO:0000255|PROSITE-ProRule:PRU10094, ECO:0000305|PubMed:33542150
ChainResidueDetails
AASP25
BASP25

site_idSWS_FT_FI2
Number of Residues2
DetailsSITE: Cleavage; by viral protease => ECO:0000250
ChainResidueDetails
APHE99
BPHE99

Catalytic Information from CSA
site_idMCSA1
Number of Residues3
DetailsM-CSA 175
ChainResidueDetails
AASP25hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
ATHR26electrostatic stabiliser, transition state stabiliser
AGLY27electrostatic stabiliser, hydrogen bond donor

site_idMCSA2
Number of Residues3
DetailsM-CSA 175
ChainResidueDetails
BASP25hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
BTHR26electrostatic stabiliser, transition state stabiliser
BGLY27electrostatic stabiliser, hydrogen bond donor

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PDB entries from 2024-07-17

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