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2JE4

Atomic-resolution crystal structure of chemically-synthesized HIV-1 protease in complex with JG-365

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 Residues4
DetailsBINDING SITE FOR RESIDUE ACT A 1100
ChainResidue
ATRP42
APRO44
AGLU65
AGLY68

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT A 1101
ChainResidue
AGLU21
AVAL82
AASN83
AHOH2059
AHOH2061

site_idAC3
Number of Residues10
DetailsBINDING SITE FOR RESIDUE GOL A 1102
ChainResidue
APHE99
AHOH2201
AHOH2202
AHOH2203
AHOH2204
BPHE53
BLYS55
BHIS69
BACT1100
BSO41103

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE GOL A 1103
ChainResidue
ATHR12
ALYS41
ATRP42
AHOH2032
AHOH2033

site_idAC5
Number of Residues12
DetailsBINDING SITE FOR RESIDUE GOL A 1104
ChainResidue
AGLN2
AHOH2205
AHOH2206
AHOH2207
AHOH2208
AHOH2209
AHOH2210
AHOH2211
AHOH2212
BPRO44
BVAL56
BARG57

site_idAC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1105
ChainResidue
APRO1
AASN37
AARG57
AHIS69
ASO41109
AHOH2213
AHOH2214

site_idAC7
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1109
ChainResidue
APRO1
AHIS69
ASO41105
BPHE99

site_idAC8
Number of Residues10
DetailsBINDING SITE FOR RESIDUE SO4 A 1112
ChainResidue
AHOH2039
AHOH2080
AHOH2122
AHOH2215
BARG14
BILE15
BGLY16
BGLY17
BPRO63
BSO41102

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT B 1100
ChainResidue
ALYS70
AGOL1102
BLYS55
BSO41103
BHOH2170
BHOH2171

site_idBC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACT B 1101
ChainResidue
ALYS55
ALYS70
BARG14
BLYS70

site_idBC2
Number of Residues11
DetailsBINDING SITE FOR RESIDUE SO4 B 1102
ChainResidue
AARG14
AGLY17
ASO41112
AHOH2040
AHOH2042
AHOH2080
AHOH2215
BILE15
BGLY16
BGLY17
BPRO63

site_idBC3
Number of Residues11
DetailsBINDING SITE FOR RESIDUE SO4 B 1103
ChainResidue
AHIS69
AGOL1102
AHOH2157
AHOH2158
BPRO1
BHIS69
BACT1100
BHOH2168
BHOH2169
BHOH2172
BHOH2173

site_idBC4
Number of Residues26
DetailsBINDING SITE FOR CHAIN C OF INHIBITOR MOLECULE JG365
ChainResidue
AILE84
AHOH2107
AHOH2112
AHOH2116
AHOH2117
BASP25
BGLY27
BALA28
BASP29
BVAL32
BGLY48
BGLY49
BVAL82
BILE84
BHOH2098
BHOH2099
AARG8
AASP25
AGLY27
AALA28
AASP29
AASP30
AILE47
AGLY48
AGLY49
AILE50

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 Residues20
DetailsRegion: {"description":"Dimerization of protease","evidences":[{"source":"UniProtKB","id":"P04585","evidenceCode":"ECO:0000250"}]}
ChainResidueDetails

site_idSWS_FT_FI2
Number of Residues2
DetailsActive site: {"description":"For protease activity; shared with dimeric partner","evidences":[{"source":"PROSITE-ProRule","id":"PRU10094","evidenceCode":"ECO:0000255"}]}
ChainResidueDetails

Catalytic Information from CSA
site_idCSA1
Number of Residues4
DetailsAnnotated By Reference To The Literature 1a30
ChainResidueDetails
AASP25
ATHR26
BASP25
BTHR26

site_idCSA2
Number of Residues2
DetailsAnnotated By Reference To The Literature 1a30
ChainResidueDetails
AASP25
BASP25

243911

PDB entries from 2025-10-29

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