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3EKT

Crystal Structure of the inhibitor Darunavir (DRV) in complex with a multi-drug resistant HIV-1 protease variant (L10F/G48V/I54V/V64I/V82A) (Refer: FLAP+ in citation.)

Functional Information from GO Data
ChainGOidnamespacecontents
A0004190molecular_functionaspartic-type endopeptidase activity
A0006508biological_processproteolysis
B0004190molecular_functionaspartic-type endopeptidase activity
B0006508biological_processproteolysis
C0004190molecular_functionaspartic-type endopeptidase activity
C0006508biological_processproteolysis
D0004190molecular_functionaspartic-type endopeptidase activity
D0006508biological_processproteolysis
Functional Information from PDB Data
site_idAC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT A 606
ChainResidue
ATHR12
AILE13
AARG14
AGLU65
ACYS67
AGLY68

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 608
ChainResidue
AHOH619
DTHR91
DGLN92
DHOH685
AGLU34
AALA82
AASN83

site_idAC3
Number of Residues23
DetailsBINDING SITE FOR RESIDUE 017 B 200
ChainResidue
AASP25
AGLY27
AALA28
AASP29
AASP30
AVAL32
AVAL48
AGLY49
AILE50
BASP25
BGLY27
BALA28
BASP30
BVAL32
BVAL48
BGLY49
BILE50
BPRO81
BILE84
BHOH628
BHOH652
BHOH683
CACT604

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT B 607
ChainResidue
BTHR12
BGLU65
BILE66
BCYS67
BGLY68

site_idAC5
Number of Residues3
DetailsBINDING SITE FOR RESIDUE PO4 C 502
ChainResidue
CLYS7
CARG8
CHOH680

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE PO4 C 503
ChainResidue
CARG14
CGLY16
CGLY17
CPRO63
CHOH628

site_idAC7
Number of Residues8
DetailsBINDING SITE FOR RESIDUE PO4 C 505
ChainResidue
CTHR12
CILE13
CARG14
CLEU19
CGLU65
CILE66
CCYS67
CGLY68

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT C 603
ChainResidue
BGLU34
BALA82
BASN83
BHOH682
BHOH690
CTHR91
CGLN92

site_idAC9
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT C 604
ChainResidue
AHOH626
BARG8
B017200
CILE72
CGLN92

site_idBC1
Number of Residues24
DetailsBINDING SITE FOR RESIDUE 017 D 200
ChainResidue
CASP25
CGLY27
CALA28
CASP29
CASP30
CVAL32
CVAL48
CGLY49
CILE50
CPRO81
CILE84
DASP25
DGLY27
DALA28
DASP29
DASP30
DVAL48
DGLY49
DILE50
DPRO81
DILE84
DHOH644
DHOH684
DHOH691

site_idBC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE PO4 D 501
ChainResidue
DARG14
DGLY16
DGLY17
DPRO63
DHOH625
DHOH668

site_idBC3
Number of Residues2
DetailsBINDING SITE FOR RESIDUE PO4 D 504
ChainResidue
DLYS7
DARG8

site_idBC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACT D 601
ChainResidue
DTHR12
DGLU65
DCYS67
DGLY68

site_idBC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACT D 602
ChainResidue
AARG8
DALA71
DILE72
DGLN92

site_idBC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT D 605
ChainResidue
DGLU34
DALA82
DASN83
DHOH661
DHOH665

Functional Information from PROSITE/UniProt
site_idPS00141
Number of Residues12
DetailsASP_PROTEASE Eukaryotic and viral aspartyl proteases active site. ALLDTGADDTVL
ChainResidueDetails
AALA22-LEU33

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsACT_SITE: For protease activity; shared with dimeric partner => ECO:0000255|PROSITE-ProRule:PRU10094
ChainResidueDetails
AASP25
BASP25
CASP25
DASP25

site_idSWS_FT_FI2
Number of Residues4
DetailsSITE: Cleavage; by viral protease => ECO:0000250
ChainResidueDetails
APHE99
BPHE99
CPHE99
DPHE99

Catalytic Information from CSA
site_idCSA1
Number of Residues2
DetailsAnnotated By Reference To The Literature 1a30
ChainResidueDetails
AASP25
ATHR26

site_idCSA2
Number of Residues2
DetailsAnnotated By Reference To The Literature 1a30
ChainResidueDetails
BASP25
BTHR26

site_idCSA3
Number of Residues2
DetailsAnnotated By Reference To The Literature 1a30
ChainResidueDetails
CASP25
CTHR26

site_idCSA4
Number of Residues2
DetailsAnnotated By Reference To The Literature 1a30
ChainResidueDetails
DASP25
DTHR26

site_idCSA5
Number of Residues1
DetailsAnnotated By Reference To The Literature 1a30
ChainResidueDetails
AASP25

site_idCSA6
Number of Residues1
DetailsAnnotated By Reference To The Literature 1a30
ChainResidueDetails
BASP25

site_idCSA7
Number of Residues1
DetailsAnnotated By Reference To The Literature 1a30
ChainResidueDetails
CASP25

site_idCSA8
Number of Residues1
DetailsAnnotated By Reference To The Literature 1a30
ChainResidueDetails
DASP25

223166

PDB entries from 2024-07-31

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