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3I8W
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BU of 3i8w by Molmil
Crystal structure of a metallacarborane inhibitor bound to HIV protease
Descriptor: CHLORIDE ION, COBALT BIS(1,2-DICARBOLLIDE), GLYCEROL, ...
Authors:Rezacova, P.
Deposit date:2009-07-10
Release date:2009-12-01
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design of HIV Protease Inhibitors Based on Inorganic Polyhedral Metallacarboranes
J.Med.Chem., 52, 2009
4Z2Z
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BU of 4z2z by Molmil
New crystal structure of yeast Ddi1 aspartyl protease reveals substrate engagement mode
Descriptor: DNA damage-inducible protein 1
Authors:Trempe, J.-F, Feng, X, Gehring, K.
Deposit date:2015-03-30
Release date:2016-04-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural studies of the yeast DNA damage-inducible protein Ddi1 reveal domain architecture of this eukaryotic protein family.
Sci Rep, 6, 2016
4RGH
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BU of 4rgh by Molmil
Human DNA Damage-Inducible Protein: From Protein Chemistry and 3D Structure to Deciphering its Cellular Role
Descriptor: CHLORIDE ION, Protein DDI1 homolog 2
Authors:Brynda, J, Grantz Saskova, K.
Deposit date:2014-09-30
Release date:2016-02-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Human DNA Damage-Inducible Protein: From Protein Chemistry and 3D Structure to Deciphering its Cellular Role
To be Published
3GGU
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BU of 3ggu by Molmil
HIV PR drug resistant patient's variant in complex with darunavir
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
Authors:Saskova, K.G, Brynda, J, Rezacova, P.
Deposit date:2009-03-02
Release date:2009-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Molecular characterization of clinical isolates of human immunodeficiency virus resistant to the protease inhibitor darunavir.
J.Virol., 83, 2009
4U7Q
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BU of 4u7q by Molmil
Structure of wild-type HIV protease in complex with photosensitive inhibitor PDI-6
Descriptor: N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide, V-1 protease
Authors:Pachl, P, Rezacova, P, Schimer, J.
Deposit date:2014-07-31
Release date:2015-03-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Triggering HIV polyprotein processing by light using rapid photodegradation of a tight-binding protease inhibitor.
Nat Commun, 6, 2015
4U7V
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BU of 4u7v by Molmil
Structure of wild-type HIV protease in complex with degraded photosensitive inhibitor
Descriptor: BETA-MERCAPTOETHANOL, N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide, V-1 protease
Authors:Pachl, P, Rezacova, P, Schimer, J.
Deposit date:2014-07-31
Release date:2015-03-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Triggering HIV polyprotein processing by light using rapid photodegradation of a tight-binding protease inhibitor.
Nat Commun, 6, 2015
7AS0
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BU of 7as0 by Molmil
Influenza A PB2 in complex with VX-787
Descriptor: (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, BROMIDE ION, Polymerase basic protein 2
Authors:Radilova, K, Brynda, J.
Deposit date:2020-10-26
Release date:2021-02-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase.
Molecules, 26, 2021
7AS1
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BU of 7as1 by Molmil
Influenza A PB2 (F404Y mutation) in complex with VX-787
Descriptor: (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, CHLORIDE ION, Polymerase basic protein 2
Authors:Radilova, K, Brynda, J.
Deposit date:2020-10-26
Release date:2021-02-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase.
Molecules, 26, 2021
7AS2
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BU of 7as2 by Molmil
Influenza A PB2 (M431 mutation) in complex with VX-787
Descriptor: (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, Polymerase basic protein 2
Authors:Radilova, K, Brynda, J.
Deposit date:2020-10-26
Release date:2021-02-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase.
Molecules, 26, 2021
7AS3
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BU of 7as3 by Molmil
Influenza A PB2 (H357N mutation) in complex with VX-787
Descriptor: (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, Polymerase basic protein 2
Authors:Radilova, K, Brynda, J.
Deposit date:2020-10-26
Release date:2021-02-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase.
Molecules, 26, 2021
6G01
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BU of 6g01 by Molmil
Complex of neuraminidase from H1N1 influenza virus with tamiphosphor monomethyl ester
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Pachl, P, Pokorna, J.
Deposit date:2018-03-15
Release date:2019-01-23
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:DNA-linked inhibitor antibody assay (DIANA) as a new method for screening influenza neuraminidase inhibitors.
Biochem. J., 475, 2018
6G02
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BU of 6g02 by Molmil
Complex of neuraminidase from H1N1 influenza virus with tamiphosphor omega-azidohexyl ester
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium, ...
Authors:Pachl, P, Pokorna, J.
Deposit date:2018-03-15
Release date:2019-01-23
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:DNA-linked inhibitor antibody assay (DIANA) as a new method for screening influenza neuraminidase inhibitors.
Biochem. J., 475, 2018
5KES
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BU of 5kes by Molmil
Solution structure of the yeast Ddi1 HDD domain
Descriptor: DNA damage-inducible protein 1
Authors:Trempe, J.-F, Ratcliffe, C, Veverka, V, Saskova, K, Gehring, K.
Deposit date:2016-06-10
Release date:2016-10-05
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural studies of the yeast DNA damage-inducible protein Ddi1 reveal domain architecture of this eukaryotic protein family.
Sci Rep, 6, 2016
6GXB
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BU of 6gxb by Molmil
Carbonic Anhydrase CAIX mimic in complex with inhibitor JS13
Descriptor: Carbonic anhydrase 2, ZINC ION, ~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]ethanamide
Authors:Brynda, J, Rezacova, P, Pospisilova, K.
Deposit date:2018-06-27
Release date:2019-05-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Inhibitor-Polymer Conjugates as a Versatile Tool for Detection and Visualization of Cancer-Associated Carbonic Anhydrase Isoforms
Acs Omega, 4, 2019
6GXE
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BU of 6gxe by Molmil
Carbonic Anhydrase CAIX mimic in complex with inhibitor JS14
Descriptor: 3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Brynda, J, Rezacova, P, Pospisilova, K.
Deposit date:2018-06-27
Release date:2019-05-08
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Inhibitor-Polymer Conjugates as a Versatile Tool for Detection and Visualization of Cancer-Associated Carbonic Anhydrase Isoforms
Acs Omega, 2019
3BI0
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BU of 3bi0 by Molmil
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a transition state analog of Glu-Glu
Descriptor: (2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)phosphoryl]methyl}pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Lubkowski, J, Barinka, C.
Deposit date:2007-11-29
Release date:2008-01-08
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Structural basis of interactions between human glutamate carboxypeptidase II and its substrate analogs
J.Mol.Biol., 376, 2008
1ZSF
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BU of 1zsf by Molmil
Crystal Structure of Complex of a Hydroxyethylamine Inhibitor with HIV-1 Protease at 2.0A Resolution
Descriptor: N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN
Authors:Duskova, J, Skalova, T, Dohnalek, J, Petrokova, H, Hasek, J.
Deposit date:2005-05-24
Release date:2006-04-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:On the role of the R configuration of the reaction-intermediate isostere in HIV-1 protease-inhibitor binding: X-ray structure at 2.0 A resolution.
Acta Crystallogr.,Sect.D, 62, 2006
1ZSR
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BU of 1zsr by Molmil
Crystal structure of wild type HIV-1 protease (BRU isolate) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2
Descriptor: N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN
Authors:Skalova, T, Dohnalek, J, Duskova, J, Petrokova, H, Hasek, J.
Deposit date:2005-05-24
Release date:2006-04-25
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:On the role of the R configuration of the reaction-intermediate isostere in HIV-1 protease-inhibitor binding: X-ray structure at 2.0 A resolution.
Acta Crystallogr.,Sect.D, 62, 2006
3BI1
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BU of 3bi1 by Molmil
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a transition state analog of methotrexate-Glu
Descriptor: (2S)-2-{[(R)-[(3R)-3-carboxy-3-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}propyl](hydroxy)phosphoryl]methyl}pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Barinka, C, Lubkowski, J.
Deposit date:2007-11-29
Release date:2008-01-15
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural basis of interactions between human glutamate carboxypeptidase II and its substrate analogs
J.Mol.Biol., 376, 2008
3BHX
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BU of 3bhx by Molmil
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a transition state analog of Asp-Glu
Descriptor: (2S)-2-{[(S)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl}pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Lubkowski, J, Barinka, C.
Deposit date:2007-11-29
Release date:2008-01-08
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis of interactions between human glutamate carboxypeptidase II and its substrate analogs
J.Mol.Biol., 376, 2008
5NZF
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BU of 5nzf by Molmil
Complex of H275Y/I223V mutant variant of neuraminidase from H1N1 influenza virus with oseltamivir
Descriptor: (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Pachl, P, Pokorna, J.
Deposit date:2017-05-14
Release date:2018-07-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Kinetic, Thermodynamic, and Structural Analysis of Drug Resistance Mutations in Neuraminidase from the 2009 Pandemic Influenza Virus.
Viruses, 10, 2018
5NZ4
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BU of 5nz4 by Molmil
Complex of I223V mutant variant of neuraminidase from H1N1 influenza virus with oseltamivir
Descriptor: (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Pachl, P, Pokorna, J, Karlukova, E.
Deposit date:2017-05-12
Release date:2018-07-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Kinetic, Thermodynamic, and Structural Analysis of Drug Resistance Mutations in Neuraminidase from the 2009 Pandemic Influenza Virus.
Viruses, 10, 2018
5NZN
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BU of 5nzn by Molmil
Complex of H275Y/S247N mutant variant of neuraminidase from H1N1 influenza virus with oseltamivir
Descriptor: (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Pachl, P, Pokorna, J.
Deposit date:2017-05-14
Release date:2018-07-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Kinetic, Thermodynamic, and Structural Analysis of Drug Resistance Mutations in Neuraminidase from the 2009 Pandemic Influenza Virus.
Viruses, 10, 2018
5NZE
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BU of 5nze by Molmil
Complex of S247N mutant variant of neuraminidase from H1N1 influenza virus with oseltamivir
Descriptor: (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Pachl, P, Pokorna, J, Hejdanek, J.
Deposit date:2017-05-13
Release date:2018-07-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Kinetic, Thermodynamic, and Structural Analysis of Drug Resistance Mutations in Neuraminidase from the 2009 Pandemic Influenza Virus.
Viruses, 10, 2018
1ZLF
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BU of 1zlf by Molmil
Crystal structure of a complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor
Descriptor: N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide, PROTEASE RETROPEPSIN
Authors:Skalova, T, Dohnalek, J, Duskova, J, Petrokova, H, Hasek, J.
Deposit date:2005-05-06
Release date:2006-04-25
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:HIV-1 protease mutations and inhibitor modifications monitored on a series of complexes. Structural basis for the effect of the A71V mutation on the active site
J.Med.Chem., 49, 2006

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