1DIF

HIV-1 PROTEASE IN COMPLEX WITH A DIFLUOROKETONE CONTAINING INHIBITOR A79285

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Functional Information from GO Data

ChainGOidnamespacecontents
A0042025cellular_componenthost cell nucleus
A0020002cellular_componenthost cell plasma membrane
A0072494cellular_componenthost multivesicular body
A0019013cellular_componentviral nucleocapsid
A0055036cellular_componentvirion membrane
A0004190molecular_functionaspartic-type endopeptidase activity
A0003677molecular_functionDNA binding
A0003887molecular_functionDNA-directed DNA polymerase activity
A0004533molecular_functionexoribonuclease H activity
A0008289molecular_functionlipid binding
A0003723molecular_functionRNA binding
A0003964molecular_functionRNA-directed DNA polymerase activity
A0004523molecular_functionRNA-DNA hybrid ribonuclease activity
A0005198molecular_functionstructural molecule activity
A0008270molecular_functionzinc ion binding
A0015074biological_processDNA integration
A0006310biological_processDNA recombination
A0075713biological_processestablishment of integrated proviral latency
A0039651biological_processinduction by virus of host cysteine-type endopeptidase activity involved in apoptotic process
A0039657biological_processsuppression by virus of host gene expression
A0046718biological_processviral entry into host cell
A0044826biological_processviral genome integration into host DNA
A0075732biological_processviral penetration into host nucleus
B0042025cellular_componenthost cell nucleus
B0020002cellular_componenthost cell plasma membrane
B0072494cellular_componenthost multivesicular body
B0019013cellular_componentviral nucleocapsid
B0055036cellular_componentvirion membrane
B0004190molecular_functionaspartic-type endopeptidase activity
B0003677molecular_functionDNA binding
B0003887molecular_functionDNA-directed DNA polymerase activity
B0004533molecular_functionexoribonuclease H activity
B0008289molecular_functionlipid binding
B0003723molecular_functionRNA binding
B0003964molecular_functionRNA-directed DNA polymerase activity
B0004523molecular_functionRNA-DNA hybrid ribonuclease activity
B0005198molecular_functionstructural molecule activity
B0008270molecular_functionzinc ion binding
B0015074biological_processDNA integration
B0006310biological_processDNA recombination
B0075713biological_processestablishment of integrated proviral latency
B0039651biological_processinduction by virus of host cysteine-type endopeptidase activity involved in apoptotic process
B0039657biological_processsuppression by virus of host gene expression
B0046718biological_processviral entry into host cell
B0044826biological_processviral genome integration into host DNA
B0075732biological_processviral penetration into host nucleus
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Functional Information from PDB Data

site_idNumber of ResiduesDetails
AC120BINDING SITE FOR RESIDUE A85 B 101
ChainResidue
AARG8
AASP25
AGLY27
AALA28
AASP29
AGLY48
AGLY49
AILE50
AVAL82
AILE84
BARG8
BASP25
BGLY27
BALA28
BASP29
BGLY48
BGLY49
BILE50
BILE84
BHOH102

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Functional Information from PDB atom coordinates for the "HETATM" binding sites

site_idNumber of ResiduesDetails
BME_1dif_A_1004BETA-MERCAPTOETHANOL binding site
ChainResidueligand
APRO1BME: BETA-MERCAPTOETHANOL
AVAL11-THR12BME: BETA-MERCAPTOETHANOL
ACYS67BME: BETA-MERCAPTOETHANOL

A85_1dif_B_10140N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE binding site
ChainResidueligand
AARG8-LEU10A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
ALEU23A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
AASP25A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
AGLY27-ASP30A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
AVAL32A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
AILE47-ILE50A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
ALEU76A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
ATHR80-VAL82A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
AILE84A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
AARG87A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
BARG8-LEU10A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
BLEU23A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
BASP25A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
BGLY27-ASP30A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
BVAL32A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
BILE47-ILE50A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
BLEU76A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
BTHR80-VAL82A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
BILE84A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
BARG87A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE

BME_1dif_B_1006BETA-MERCAPTOETHANOL binding site
ChainResidueligand
APHE99BME: BETA-MERCAPTOETHANOL
BPRO1BME: BETA-MERCAPTOETHANOL
BILE3BME: BETA-MERCAPTOETHANOL
BVAL11-THR12BME: BETA-MERCAPTOETHANOL
BCYS67BME: BETA-MERCAPTOETHANOL

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Functional Information from PROSITE/UniProt

site_idNumber of ResiduesDetails
PS0014124Eukaryotic and viral aspartyl proteases active site. [LIVMFGAC]-[LIVMTADN]-[LIVFSA]-D-[ST]-G-[STAV]-[STAPDENQ]-{GQ}
ChainResidueDetails
AALA22-LEU33
BALA22-LEU33

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Functional Information from SwissProt/UniProt

site_idNumber of ResiduesDetails
SWS_FT_FI11For protease activity; shared with dimeric partner (By similarity).
ChainResidueDetails
ANA*

SWS_FT_FI22Magnesium; catalytic; for integrase activity (By similarity)
ChainResidueDetails
ANA*
ANA*

SWS_FT_FI34Magnesium; catalytic; for RNase H activity (By similarity)
ChainResidueDetails
ANA*
ANA*
ANA*
ANA*

SWS_FT_FI43Magnesium; catalytic; for reverse transcriptase activity (By similarity)
ChainResidueDetails
ANA*
ANA*
ANA*

SWS_FT_FI52Cleavage; by viral protease; partial (By similarity).
ChainResidueDetails
ANA*

SWS_FT_FI62Essential for RT p66/p51 heterodimerization (By similarity).
ChainResidueDetails
ANA*
ANA*

SWS_FT_FI72Cleavage; by viral protease (Potential).
ChainResidueDetails
ANA*

SWS_FT_FI82Cis/trans isomerization of proline peptide bond; by human PPIA/CYPA (By similarity).
ChainResidueDetails
ANA*

SWS_FT_FI914Cleavage; by viral protease (By similarity).
ChainResidueDetails
AASP60-GLN61
ANA*
ANA*
ANA*
ANA*
ANA*
ANA*

SWS_FT_FI1048Integrase-type.
ChainResidueDetails
ANA*

SWS_FT_FI111For protease activity; shared with dimeric partner (By similarity).
ChainResidueDetails
BNA*

SWS_FT_FI122Magnesium; catalytic; for integrase activity (By similarity)
ChainResidueDetails
BNA*
BNA*

SWS_FT_FI134Magnesium; catalytic; for RNase H activity (By similarity)
ChainResidueDetails
BNA*
BNA*
BNA*
BNA*

SWS_FT_FI143Magnesium; catalytic; for reverse transcriptase activity (By similarity)
ChainResidueDetails
BNA*
BNA*
BNA*

SWS_FT_FI152Cleavage; by viral protease; partial (By similarity).
ChainResidueDetails
BNA*

SWS_FT_FI162Essential for RT p66/p51 heterodimerization (By similarity).
ChainResidueDetails
BNA*
BNA*

SWS_FT_FI172Cleavage; by viral protease (Potential).
ChainResidueDetails
BNA*

SWS_FT_FI182Cis/trans isomerization of proline peptide bond; by human PPIA/CYPA (By similarity).
ChainResidueDetails
BNA*

SWS_FT_FI1914Cleavage; by viral protease (By similarity).
ChainResidueDetails
BASP60-GLN61
BNA*
BNA*
BNA*
BNA*
BNA*
BNA*

SWS_FT_FI2048Integrase-type.
ChainResidueDetails
BNA*

CSA14Annotated By Reference To The Literature 1a30
ChainResidueDetails
AASP25
ATHR26
BASP25
BTHR26

CSA22Annotated By Reference To The Literature 1a30
ChainResidueDetails
AASP25
BASP25

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Catalytic Information from CSA

site_idNumber of ResiduesDetails
CSA14Annotated By Reference To The Literature 1a30
ChainResidueDetails
AASP25
ATHR26
BASP25
BTHR26

CSA22Annotated By Reference To The Literature 1a30
ChainResidueDetails
AASP25
BASP25