1LZQ
 
 | | Crystal structure of the complex of mutant HIV-1 protease (A71V, V82T, I84V) with an ethylenamine peptidomimetic inhibitor BOC-PHE-PSI[CH2CH2NH]-PHE-GLU-PHE-NH2 | | Descriptor: | BETA-MERCAPTOETHANOL, N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | | Authors: | Skalova, T, Hasek, J, Dohnalek, J, Petrokova, H, Buchtelova, E, Soucek, M, Majer, P, Uhlikova, T, Konvalinka, J. | | Deposit date: | 2002-06-11 | | Release date: | 2003-04-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | An Ethylenamine Inhibitor Binds Tightly to Both Wild Type and Mutant HIV-1 Proteases. Structure and Energy Study
J.Med.Chem., 46, 2003
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5MTF
 | | A modular route to novel potent and selective inhibitors of rhomboid intramembrane proteases | | Descriptor: | CHLORIDE ION, Rhomboid protease GlpG, inhibitor, ... | | Authors: | Ticha, A, Stanchev, S, Vinothkumar, K.R, Mikles, D.C, Pachl, P, Svehlova, K, Nguyen, M.T.N, Verhelst, S.H.L, Johnson, D, Bachovchin, D, Lepsik, M, Majer, P, Strisovsky, K. | | Deposit date: | 2017-01-09 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | General and Modular Strategy for Designing Potent, Selective, and Pharmacologically Compliant Inhibitors of Rhomboid Proteases.
Cell Chem Biol, 24, 2017
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2C6G
 | | Membrane-bound glutamate carboxypeptidase II (GCPII) with bound glutamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Mesters, J.R, Barinka, C, Li, W, Tsukamoto, T, Majer, P, Slusher, B.S, Konvalinka, J, Hilgenfeld, R. | | Deposit date: | 2005-11-09 | | Release date: | 2006-02-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of glutamate carboxypeptidase II, a drug target in neuronal damage and prostate cancer.
EMBO J., 25, 2006
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2C6C
 | | membrane-bound glutamate carboxypeptidase II (GCPII) in complex with GPI-18431 (S)-2-(4-iodobenzylphosphonomethyl)-pentanedioic acid | | Descriptor: | (2S)-2-{[HYDROXY(4-IODOBENZYL)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: | Mesters, J.R, Barinka, C, Li, W, Tsukamoto, T, Majer, P, Slusher, B.S, Konvalinka, J, Hilgenfeld, R. | | Deposit date: | 2005-11-09 | | Release date: | 2006-02-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of Glutamate Carboxypeptidase II, a Drug Target in Neuronal Damage and Prostate Cancer.
Embo J., 25, 2006
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6QBG
 | | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 14 | | Descriptor: | (3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | | Deposit date: | 2018-12-21 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
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6QBH
 | | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 33 | | Descriptor: | (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | | Deposit date: | 2018-12-21 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
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6QCB
 | | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9 | | Descriptor: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cathepsin D, ... | | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | | Deposit date: | 2018-12-27 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
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2C6P
 | | Membrane-bound glutamate carboxypeptidase II (GCPII) in complex with phosphate anion | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Mesters, J.R, Barinka, C, Li, W, Tsukamoto, T, Majer, P, Slusher, B.S, Konvalinka, J, Hilgenfeld, R. | | Deposit date: | 2005-11-11 | | Release date: | 2006-02-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure of Glutamate Carboxypeptidase II, a Drug Target in Neuronal Damage and Prostate Cancer.
Embo J., 25, 2006
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2CIJ
 | | membrane-bound glutamate carboxypeptidase II (GCPII) with bound methionine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Barinka, C, Plechanovova, A, Rulisek, L, Mlcochova, P, Majer, P, Slusher, B.S, Hilgenfeld, R, Mesters, J.R, Konvalinka, J. | | Deposit date: | 2006-03-21 | | Release date: | 2007-03-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Glutamate Carboxypeptidase II
Handbook of Metalloproteins, 4, 2011
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6HP0
 | | Complex of Neuraminidase from H1N1 Influenza Virus in Complex with Oseltamivir Triazol Derivative | | Descriptor: | (3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Pachl, P, Pokorna, J. | | Deposit date: | 2018-09-19 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Investigation of flexibility of neuraminidase 150-loop using tamiflu derivatives in influenza A viruses H1N1 and H5N1.
Bioorg.Med.Chem., 27, 2019
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2PVV
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6RZX
 | | Carbonic Anhydrase CAIX mimic in complex with inhibitor FBSA | | Descriptor: | 1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Kugler, M, Brynda, J, Rezacova, P. | | Deposit date: | 2019-06-13 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Identification of Novel Carbonic Anhydrase IX Inhibitors Using High-Throughput Screening of Pooled Compound Libraries by DNA-Linked Inhibitor Antibody Assay (DIANA).
SLAS Discov, 25, 2020
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6S03
 | | Carbonic Anhydrase CAIX mimic in complex with inhibitor I39LT379 | | Descriptor: | 4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Kugler, M, Brynda, J, Rezacova, P. | | Deposit date: | 2019-06-13 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Identification of Novel Carbonic Anhydrase IX Inhibitors Using High-Throughput Screening of Pooled Compound Libraries by DNA-Linked Inhibitor Antibody Assay (DIANA).
SLAS Discov, 25, 2020
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6R5H
 | | Major aspartyl peptidase 1 from C. neoformans | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ... | | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | Deposit date: | 2019-03-25 | | Release date: | 2021-04-07 | | Last modified: | 2021-06-09 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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6R6A
 | | Major aspartyl peptidase 1 from C. neoformans | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Endopeptidase, ... | | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | Deposit date: | 2019-03-26 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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6YEM
 | | H1N1 2009 PA Endonuclease in complex with Quambalarine B | | Descriptor: | 3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Radilova, K, Brynda, J. | | Deposit date: | 2020-03-25 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Unraveling the anti-influenza effect of flavonoids: Experimental validation of luteolin and its congeners as potent influenza endonuclease inhibitors.
Eur.J.Med.Chem., 208, 2020
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4U7Q
 | | 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
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4U7V
 | | 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
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4X3R
 | | Avi-GCPII structure in complex with FITC-conjugated GCPII-specific inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Tykvart, J, Konvalinka, J. | | Deposit date: | 2014-12-01 | | Release date: | 2015-10-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Design of highly potent urea-based, exosite-binding inhibitors selective for glutamate carboxypeptidase II.
J.Med.Chem., 58, 2015
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5MT7
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5MT6
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5MT8
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4QXI
 | | Crystal structure of human AR complexed with NADP+ and AK198 | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Hobza, P, Podjarny, A.D. | | Deposit date: | 2014-07-21 | | Release date: | 2015-07-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (0.867 Å) | | Cite: | The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.
Acs Chem.Biol., 10, 2015
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7OYO
 | | Carbonic anhydrase II in complex with Hit4 (MH70) | | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ... | | Authors: | Kugler, M, Brynda, J, Rezacova, P. | | Deposit date: | 2021-06-24 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study.
Rsc Med Chem, 14, 2023
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7OYM
 | | Carbonic anhydrase II in complex with Hit2 (MH65) | | Descriptor: | Carbonic anhydrase 2, Hit2 (MH65), ZINC ION | | Authors: | Kugler, M, Brynda, J, Rezacova, P. | | Deposit date: | 2021-06-24 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study.
Rsc Med Chem, 14, 2023
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