8C25
 
 | | purine nucleoside phosphorylase in complex with JS-375 | | Descriptor: | CHLORIDE ION, GLYCEROL, Purine nucleoside phosphorylase, ... | | Authors: | Djukic, S, Pachl, P, Rezacova, P. | | Deposit date: | 2022-12-21 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors.
J.Med.Chem., 66, 2023
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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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4NGS
 | | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based 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, Pachl, P. | | Deposit date: | 2013-11-02 | | Release date: | 2014-06-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery.
Bioorg.Med.Chem., 22, 2014
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4NGR
 | | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based 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, Pachl, P. | | Deposit date: | 2013-11-02 | | Release date: | 2014-06-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery.
Bioorg.Med.Chem., 22, 2014
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4NGM
 | | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based 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, Pachl, P. | | Deposit date: | 2013-11-02 | | Release date: | 2014-06-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery.
Bioorg.Med.Chem., 22, 2014
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4NGT
 | | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based 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, Pachl, P. | | Deposit date: | 2013-11-02 | | Release date: | 2014-06-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery.
Bioorg.Med.Chem., 22, 2014
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5OPK
 | | Crystal structure of D52N/R367Q cN-II mutant bound to dATP and free phosphate | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Cytosolic purine 5'-nucleotidase, GLYCEROL, ... | | Authors: | Hnizda, A, Pachl, P, Rezacova, P. | | Deposit date: | 2017-08-10 | | Release date: | 2018-06-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Relapsed acute lymphoblastic leukemia-specific mutations in NT5C2 cluster into hotspots driving intersubunit stimulation.
Leukemia, 32, 2018
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5OPP
 | | Crystal structure of S408R cN-II mutant | | Descriptor: | BROMIDE ION, Cytosolic purine 5'-nucleotidase, GLYCEROL, ... | | Authors: | Hnizda, A, Pachl, P, Rezacova, P. | | Deposit date: | 2017-08-10 | | Release date: | 2018-06-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Relapsed acute lymphoblastic leukemia-specific mutations in NT5C2 cluster into hotspots driving intersubunit stimulation.
Leukemia, 32, 2018
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5OPN
 | | Crystal structure of R39Q cN-II mutant | | Descriptor: | Cytosolic purine 5'-nucleotidase, GLYCEROL | | Authors: | Hnizda, A, Pachl, P, Rezacova, P. | | Deposit date: | 2017-08-10 | | Release date: | 2018-06-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Relapsed acute lymphoblastic leukemia-specific mutations in NT5C2 cluster into hotspots driving intersubunit stimulation.
Leukemia, 32, 2018
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5OPO
 | | Crystal structure of R238G cN-II mutant | | Descriptor: | Cytosolic purine 5'-nucleotidase, GLYCEROL, MAGNESIUM ION | | Authors: | Hnizda, A, Pachl, P, Rezacova, P. | | Deposit date: | 2017-08-10 | | Release date: | 2018-06-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Relapsed acute lymphoblastic leukemia-specific mutations in NT5C2 cluster into hotspots driving intersubunit stimulation.
Leukemia, 32, 2018
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7ACK
 | | CDK2/cyclin A2 in complex with an imidazo[1,2-c]pyrimidin-5-one inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 8-cyclohexyl-6~{H}-imidazo[1,2-c]pyrimidin-5-one, Cyclin-A2, ... | | Authors: | Skerlova, J, Pachl, P, Rezacova, P. | | Deposit date: | 2020-09-11 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Imidazo[1,2-c]pyrimidin-5(6H)-one inhibitors of CDK2: Synthesis, kinase inhibition and co-crystal structure.
Eur.J.Med.Chem., 216, 2021
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5K7Y
 | | Crystal structure of enzyme in purine metabolism | | Descriptor: | Cytosolic purine 5'-nucleotidase, GLYCEROL | | Authors: | Skerlova, J, Hnizda, A, Pachl, P, Rezacova, P. | | Deposit date: | 2016-05-27 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Oligomeric interface modulation causes misregulation of purine 5 -nucleotidase in relapsed leukemia.
Bmc Biol., 14, 2016
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5L4Z
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5L50
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6SYI
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6IAH
 | | Phosphatase Tt82 from Thermococcus thioreducens | | Descriptor: | CHLORIDE ION, Hydrolase, MAGNESIUM ION | | Authors: | Havlickova, P, Brinsa, V, Brynda, J, Pachl, P, Prudnikova, T, Mesters, J.R, Kascakova, B, Kuty, M, Pusey, M.L, Ng, J.D, Rezacova, P, Smatanova, I.K. | | Deposit date: | 2018-11-26 | | Release date: | 2019-08-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A novel structurally characterized haloacid dehalogenase superfamily phosphatase from Thermococcus thioreducens with diverse substrate specificity.
Acta Crystallogr D Struct Biol, 75, 2019
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5I67
 | | Crystal Structure Analysis of MTB PEPCK mutant C273S | | Descriptor: | DI(HYDROXYETHYL)ETHER, GUANOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, ... | | Authors: | Dostal, J, Pachl, P, Machova, I, Pichova, I, Snasel, J. | | Deposit date: | 2016-02-16 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.602 Å) | | Cite: | Crystal Structure Analysis of MTB PEPCK mutant C273S
To Be Published
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5F09
 | | Structure of inactive GCPII mutant in complex with beta-citryl 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: | Tykvart, J, Navratil, M, Pachl, P, Konvalinka, J. | | Deposit date: | 2015-11-27 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Comparison of human glutamate carboxypeptidases II and III reveals their divergent substrate specificities.
Febs J., 283, 2016
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6I1M
 | | Secreted type 1 cystatin from Fasciola hepatica | | Descriptor: | Cystatin, IODIDE ION | | Authors: | Busa, M, Rezacova, P, Pachl, P, Stefanic, S, Mares, M. | | Deposit date: | 2018-10-29 | | Release date: | 2020-08-26 | | Last modified: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | An evolutionary molecular adaptation of an unusual stefin from the liver fluke Fasciola hepatica redefines the cystatin superfamily.
J.Biol.Chem., 299, 2023
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4NGN
 | | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based 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, Pachl, P. | | Deposit date: | 2013-11-02 | | Release date: | 2014-06-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery.
Bioorg.Med.Chem., 22, 2014
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4NGQ
 | | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based 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, Pachl, P. | | Deposit date: | 2013-11-02 | | Release date: | 2014-06-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery.
Bioorg.Med.Chem., 22, 2014
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4NGP
 | | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based 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, Pachl, P. | | Deposit date: | 2013-11-02 | | Release date: | 2014-06-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery.
Bioorg.Med.Chem., 22, 2014
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7KB0
 | | O-acety-L-homoserine aminocarboxypropyltransferase (MetY) from Thermotoga maritima with pyridoxal-5-phosphate (PLP) bound in the internal aldimine state | | Descriptor: | O-acetyl-L-homoserine sulfhydrylase | | Authors: | Brewster, J.L, Pachl, P, Squire, C, Selmer, M, Patrick, W.M. | | Deposit date: | 2020-10-01 | | Release date: | 2021-06-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structures and kinetics of Thermotoga maritima MetY reveal new insights into the predominant sulfurylation enzyme of bacterial methionine biosynthesis.
J.Biol.Chem., 296, 2021
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7KB1
 | | Complex of O-acety-L-homoserine aminocarboxypropyltransferase (MetY) from Thermotoga maritima and a key reaction intermediate | | Descriptor: | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid, MAGNESIUM ION, O-acetyl-L-homoserine sulfhydrylase, ... | | Authors: | Brewster, J.L, Pachl, P, Squire, C, Selmer, M, Patrick, W.M. | | Deposit date: | 2020-10-01 | | Release date: | 2021-06-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structures and kinetics of Thermotoga maritima MetY reveal new insights into the predominant sulfurylation enzyme of bacterial methionine biosynthesis.
J.Biol.Chem., 296, 2021
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7ZSM
 | | human purine nucleoside phosphorylase in complex with JS-375 | | Descriptor: | CHLORIDE ION, Purine nucleoside phosphorylase, SULFATE ION, ... | | Authors: | Djukic, S, Pachl, P, Rezacova, P. | | Deposit date: | 2022-05-07 | | Release date: | 2023-05-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors.
J.Med.Chem., 66, 2023
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