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5DGU

Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A

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 Residues29
Detailsbinding site for residue 5B7 A 201
ChainResidue
AASP25
AVAL82
AILE84
AHOH301
AHOH302
AHOH323
AHOH351
BASP25
BGLY27
BALA28
BASP29
AGLY27
BASP30
BGLY48
BGLY49
BILE50
BPRO81
BVAL82
BILE84
BHOH209
BHOH274
BHOH288
AALA28
AASP29
AASP30
AGLY48
AGLY49
AILE50
APRO81

site_idAC2
Number of Residues6
Detailsbinding site for residue NA A 202
ChainResidue
AASP60
AHOH324
AHOH330
AHOH349
AHOH362
AHOH379

site_idAC3
Number of Residues4
Detailsbinding site for residue CL A 203
ChainResidue
ATHR74
AASN88
BARG41
BHOH277

site_idAC4
Number of Residues5
Detailsbinding site for residue ACT A 204
ChainResidue
ALYS45
AMET46
AHOH303
BGLN61
BHOH220

site_idAC5
Number of Residues4
Detailsbinding site for residue NA B 101
ChainResidue
BASP60
BHOH224
BHOH225
BHOH227

site_idAC6
Number of Residues3
Detailsbinding site for residue CL B 102
ChainResidue
BTHR74
BASN88
BHOH217

site_idAC7
Number of Residues2
Detailsbinding site for residue CL B 103
ChainResidue
BTRP6
BHOH208

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 2024-07-10

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