4L57
 
 | | High resolutin structure of human cytosolic 5'(3')-deoxyribonucleotidase | | Descriptor: | 5'(3')-deoxyribonucleotidase, cytosolic type, GLYCEROL, ... | | Authors: | Pachl, P, Brynda, J, Rezacova, P. | | Deposit date: | 2013-06-10 | | Release date: | 2014-02-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Structures of human cytosolic and mitochondrial nucleotidases: implications for structure-based design of selective inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 70, 2014
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4L6A
 | | Structure of human mitochondrial 5'(3')-deoxyribonucleotidase | | Descriptor: | 5'(3')-deoxyribonucleotidase, mitochondrial, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Pachl, P, Brynda, J, Rezacova, P. | | Deposit date: | 2013-06-12 | | Release date: | 2014-02-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structures of human cytosolic and mitochondrial nucleotidases: implications for structure-based design of selective inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 70, 2014
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2MSR
 | | Solution structure of LEDGF/p75 IBD in complex with MLL1 peptide (140-160) | | Descriptor: | Histone-lysine N-methyltransferase 2A, PC4 and SFRS1-interacting protein | | Authors: | Cermakova, K, Tesina, P, Demeulemeester, J, El Ashkar, S, Mereau, H, Schwaller, J, Rezacova, P, Veverka, V, De Rijck, J. | | Deposit date: | 2014-08-05 | | Release date: | 2014-08-20 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Validation and Structural Characterization of the LEDGF/p75-MLL Interface as a New Target for the Treatment of MLL-Dependent Leukemia.
Cancer Res., 74, 2014
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2N3A
 | | Solution structure of LEDGF/p75 IBD in complex with POGZ peptide (1389-1404) | | Descriptor: | PC4 and SFRS1-interacting protein, Pogo transposable element with ZNF domain | | Authors: | Tesina, P, Cermakova, K, Horejsi, M, Prochazkova, K, Fabry, M, Sharma, S, Christ, F, Demeulemeester, J, Debyser, Z, De Rijck, J, Veverka, V, Rezacova, P. | | Deposit date: | 2015-05-26 | | Release date: | 2015-08-19 | | Method: | SOLUTION NMR | | Cite: | Multiple cellular proteins interact with LEDGF/p75 through a conserved unstructured consensus motif.
Nat Commun, 6, 2015
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4MWO
 | | Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor CPB-T | | Descriptor: | 1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-deoxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione, 5'(3')-deoxyribonucleotidase, mitochondrial, ... | | Authors: | Pachl, P, Rezacova, P, Brynda, J. | | Deposit date: | 2013-09-25 | | Release date: | 2014-09-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Conformationally constrained nucleoside phosphonic acids - potent inhibitors of human mitochondrial and cytosolic 5'(3')-nucleotidases.
Org.Biomol.Chem., 12, 2014
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4MUM
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4NFL
 | | Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor NPB-T | | Descriptor: | 1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'(3')-deoxyribonucleotidase, ... | | Authors: | Pachl, P, Rezacova, P, Brynda, J. | | Deposit date: | 2013-10-31 | | Release date: | 2014-09-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.375 Å) | | Cite: | Conformationally constrained nucleoside phosphonic acids - potent inhibitors of human mitochondrial and cytosolic 5'(3')-nucleotidases.
Org.Biomol.Chem., 12, 2014
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6GVA
 | | CDK2/cyclin A2 in complex with pyrazolo[4,3-d]pyrimidine inhibitor LGR4455 | | Descriptor: | 1,2-ETHANEDIOL, 5-(2-azanylethylsulfanyl)-3-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine, BROMIDE ION, ... | | Authors: | Skerlova, J, Rezacova, P. | | Deposit date: | 2018-06-20 | | Release date: | 2019-05-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 3,5,7-Substituted Pyrazolo[4,3- d]pyrimidine Inhibitors of Cyclin-Dependent Kinases and Their Evaluation in Lymphoma Models.
J.Med.Chem., 62, 2019
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6GXB
 | | 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
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6GXE
 | | 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: | 2019-12-25 | | 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
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8AAE
 | | CAII in complex with para-carboran-propylsulfonamid | | Descriptor: | Carbonic anhydrase 2, Para-Carborane propyl-sulfonamide, ZINC ION | | Authors: | Brynda, J, Rezacova, P. | | Deposit date: | 2022-07-01 | | Release date: | 2023-05-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | B-H⋯ pi and C-H⋯ pi interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides.
Phys Chem Chem Phys, 25, 2023
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8AA6
 | | CAII in complex with meta-carboran-propylsulfonamid | | Descriptor: | Carbonic anhydrase 2, ZINC ION, meta-carboran-propylsulfonamid | | Authors: | Brynda, J, Rezacova, P, Kugler, M. | | Deposit date: | 2022-06-30 | | Release date: | 2023-05-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | B-H⋯ pi and C-H⋯ pi interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides.
Phys Chem Chem Phys, 25, 2023
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8BBS
 | | Structure of AKR1C3 in complex with a bile acid fused tetrazole inhibitor | | Descriptor: | (4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Petri, E.T, Skerlova, J, Marinovic, M, Brynda, J, Kugler, M, Skoric, D, Bekic, S, Celic, A.S, Rezacova, P. | | Deposit date: | 2022-10-14 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray structure of human aldo-keto reductase 1C3 in complex with a bile acid fused tetrazole inhibitor: experimental validation, molecular docking and structural analysis.
Rsc Med Chem, 14, 2023
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3T11
 | | Dimeric inhibitor of HIV-1 protease. | | Descriptor: | (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Brynda, J, Rezacova, P, Saskova, G.K, Kozisek, M, Konvalinka, J. | | Deposit date: | 2011-07-21 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Dimeric inhibitor of HIV-1 protease.
To be Published
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3TTP
 | | Structure of multiresistant HIV-1 protease 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, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Saskova, K.G, Brynda, J, Kozisek, M, Konvalinka, J, Rezacova, P. | | Deposit date: | 2011-09-15 | | Release date: | 2012-09-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Thermodynamic and structural analysis of HIV protease resistance to darunavir - analysis of heavily mutated patient-derived HIV-1 proteases.
Febs J., 281, 2014
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3U7S
 | | 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, BETA-MERCAPTOETHANOL, Pol polyprotein | | Authors: | Saskova, K.G, Rezacova, P, Konvalinka, J, Brynda, J, Kozisek, M. | | Deposit date: | 2011-10-14 | | Release date: | 2012-01-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Molecular characterization of clinical isolates of human immunodeficiency virus resistant to the protease inhibitor darunavir.
J.Virol., 83, 2009
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6YI7
 | | Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with an azanitrile inhibitor | | Descriptor: | 1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea, ACETATE ION, Cathepsin B-like peptidase (C01 family) | | Authors: | Jilkova, A, Rezacova, P, Pachl, P, Fanfrlik, J, Rubesova, P, Guetschow, M, Mares, M. | | Deposit date: | 2020-04-01 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to Schistosoma mansoni : Structural and Mechanistic Insights into Chemotype Reactivity.
Acs Infect Dis., 7, 2021
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6RIJ
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6G2M
 | | Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PAU | | Descriptor: | 1,2-ETHANEDIOL, 5'(3')-deoxyribonucleotidase, mitochondrial, ... | | Authors: | Pachl, P, Rezacova, P, Brynda, J. | | Deposit date: | 2018-03-23 | | Release date: | 2018-07-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structure-based optimization of bisphosphonate nucleoside inhibitors of human 5'(3')-deoxyribonucleotidases
Eur.J.Org.Chem., 2018
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6G2L
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6G2N
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6G22
 | | Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PEU | | Descriptor: | 1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-[(E)-2-phosphonoethenyl]pyrimidine-2,4(1H,3H)-dione, 5'(3')-deoxyribonucleotidase, mitochondrial, ... | | Authors: | Pachl, P, Rezacova, P, Brynda, J. | | Deposit date: | 2018-03-22 | | Release date: | 2018-07-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-based optimization of bisphosphonate nucleoside inhibitors of human 5'(3')-deoxyribonucleotidases
Eur.J.Org.Chem., 2018
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8A2J
 | | human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-biphenylyl)-AMP | | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one, Stimulator of interferon genes protein | | Authors: | Vavrina, Z, Brynda, J, Rezacova, P. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Design, Synthesis, and Biochemical and Biological Evaluation of Novel 7-Deazapurine Cyclic Dinucleotide Analogues as STING Receptor Agonists.
J.Med.Chem., 65, 2022
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8A2K
 | | human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-[(2-naphthyloxy)methyl]phenyl)-AMP | | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-[4-(naphthalen-1-yloxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one, Stimulator of interferon genes protein | | Authors: | Vavrina, Z, Brynda, J, Rezacova, P. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Design, Synthesis, and Biochemical and Biological Evaluation of Novel 7-Deazapurine Cyclic Dinucleotide Analogues as STING Receptor Agonists.
J.Med.Chem., 65, 2022
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8A2I
 | | human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-(2-naphthyl)phenyl)-AMP | | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one, Stimulator of interferon genes protein | | Authors: | Vavrina, Z, Brynda, J, Rezacova, P. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Design, Synthesis, and Biochemical and Biological Evaluation of Novel 7-Deazapurine Cyclic Dinucleotide Analogues as STING Receptor Agonists.
J.Med.Chem., 65, 2022
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