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6YZU
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BU of 6yzu by Molmil
Carborane nido-pentyl-sulfonamide in complex with CA II
Descriptor: Carbonic anhydrase 2, Carborane nido-pentyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZM
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BU of 6yzm by Molmil
Carborane nido-pentyl-sulfonamide in complex with CA IX mimic
Descriptor: Carbonic anhydrase 2, Carborane nido-pentyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZQ
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BU of 6yzq by Molmil
Carborane closo-butyl-sulfonamide in complex with CA II
Descriptor: Carbonic anhydrase 2, Carborane closo-butyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZX
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BU of 6yzx by Molmil
Carborane nido-hexyl-sulfonamide in complex with CA II
Descriptor: Carbonic anhydrase 2, Carborane nido-hexyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZN
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BU of 6yzn by Molmil
Closo-carborane butyl-sulfonamide in complex with CA IX mimic
Descriptor: Carbonic anhydrase 2, Carborane closo-butyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZT
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BU of 6yzt by Molmil
Closo-carborane propyl-sulfonamide in complex with CA II
Descriptor: Carbonic anhydrase 2, Carborane propyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6Z04
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BU of 6z04 by Molmil
Nido-carborane butyl-sulfonamide in complex with CA IX mimic
Descriptor: Carbonic anhydrase 2, Carborane nido-butyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZS
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BU of 6yzs by Molmil
Carborane closo-pentyl-sulfonamide in complex with CA II
Descriptor: Carbonic anhydrase 2, Carborane closo-pentyl-sulfonamide, SODIUM ION, ...
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZK
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BU of 6yzk by Molmil
Carborane closo-pentyl-sulfonamide in complex with CA IX mimic
Descriptor: Carbonic anhydrase 2, Carborane closo-pentyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZR
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BU of 6yzr by Molmil
Carborane nido-butyl-sulfonamide in complex with CA II
Descriptor: Carbonic anhydrase 2, Carborane nido-butyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZL
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BU of 6yzl by Molmil
Closo-carborane methyl-sulfonamide in complex with CA IX mimic
Descriptor: Carbonic anhydrase 2, Carborane methyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZP
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BU of 6yzp by Molmil
Carborane nido-hexyl-sulfonamide in complex with CA IX mimic
Descriptor: Carbonic anhydrase 2, Carborane nido-hexyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZV
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BU of 6yzv by Molmil
Closo-carborane ethyl-sulfonamide in complex with CA II
Descriptor: Carbonic anhydrase 2, Carborane ethyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
4L6A
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BU of 4l6a by Molmil
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
4L57
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BU of 4l57 by Molmil
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
5OGQ
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BU of 5ogq by Molmil
Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor
Descriptor: ACETATE ION, Cathepsin B-like peptidase (C01 family), ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate
Authors:Jilkova, A, Rezacova, P, Brynda, J, Mares, M.
Deposit date:2017-07-13
Release date:2018-11-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors.
Acs Infect Dis., 2020
5OGR
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BU of 5ogr by Molmil
Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR286 inhibitor
Descriptor: 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE, ACETATE ION, Cathepsin B-like peptidase (C01 family)
Authors:Jilkova, A, Rezacova, P, Brynda, J, Mares, M.
Deposit date:2017-07-13
Release date:2018-11-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors.
Acs Infect Dis., 2020
4L6C
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BU of 4l6c by Molmil
Crystal structure of human mitochondrial deoxyribonucleotidase in complex with the inhibitor pib-t
Descriptor: 1,2-ETHANEDIOL, 1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione, 5'(3')-deoxyribonucleotidase, ...
Authors:Pachl, P, Brynda, J, Rezacova, P.
Deposit date:2013-06-12
Release date:2014-09-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Conformationally constrained nucleoside phosphonic acids - potent inhibitors of human mitochondrial and cytosolic 5'(3')-nucleotidases.
Org.Biomol.Chem., 12, 2014
4MWO
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BU of 4mwo by Molmil
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
1MF2
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BU of 1mf2 by Molmil
ANTI HIV1 PROTEASE FAB COMPLEX
Descriptor: MONOCLONAL ANTIBODY F11.2.32
Authors:Lescar, J, Bentley, G.A.
Deposit date:1996-12-27
Release date:1997-12-31
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Three-dimensional structure of an Fab-peptide complex: structural basis of HIV-1 protease inhibition by a monoclonal antibody.
J.Mol.Biol., 267, 1997
8C25
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BU of 8c25 by Molmil
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
5K57
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BU of 5k57 by Molmil
HDD domain from human Ddi2
Descriptor: Protein DDI1 homolog 2
Authors:Veverka, V.
Deposit date:2016-05-23
Release date:2016-08-10
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Human DNA-Damage-Inducible 2 Protein Is Structurally and Functionally Distinct from Its Yeast Ortholog.
Sci Rep, 6, 2016
6TVM
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BU of 6tvm by Molmil
LEDGF/p75 dimer (residues 345-467)
Descriptor: PC4 and SFRS1-interacting protein
Authors:Lux, V, Veverka, V.
Deposit date:2020-01-10
Release date:2020-09-09
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Molecular Mechanism of LEDGF/p75 Dimerization.
Structure, 28, 2020
2HRP
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BU of 2hrp by Molmil
ANTIGEN-ANTIBODY COMPLEX
Descriptor: HIV-1 PROTEASE PEPTIDE, MONOCLONAL ANTIBODY F11.2.32
Authors:Lescar, J, Bentley, G.A.
Deposit date:1996-12-27
Release date:1997-12-31
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Three-dimensional structure of an Fab-peptide complex: structural basis of HIV-1 protease inhibition by a monoclonal antibody.
J.Mol.Biol., 267, 1997
4MUM
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BU of 4mum by Molmil
Crystal structure of mitochondrial 5'(3')-deoxy ribonucleotidase alternative spliced variant
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Pachl, P, Rezacova, P.
Deposit date:2013-09-22
Release date:2014-02-26
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.271 Å)
Cite:Kinetic and structural characterization of an alternatively spliced variant of human mitochondrial 5'(3')-deoxyribonucleotidase.
J Enzyme Inhib Med Chem, 30, 2015

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