8B2B
 
 | | Crystal structure of type I dehydroquinase from Salmonella typhi inhibited by an epoxide derivative | | Descriptor: | (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid, 3-dehydroquinate dehydratase, SODIUM ION | | Authors: | Otero, J.M, Rodriguez, A, Maneiro, M, Lence, E, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2022-09-13 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Quinate-based ligands for irreversible inactivation of the bacterial virulence factor DHQ1 enzyme-A molecular insight.
Front Mol Biosci, 10, 2023
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6Z0L
 | | Het-N2 - De novo designed three-helix heterodimer with Cysteine at the N2 position of the alpha-helix | | Descriptor: | CADMIUM ION, Cys-N2 Strand, Positive Strand, ... | | Authors: | McEwen, A.G, Poussin-Courmontagne, P, Naudin, E.A, DeGrado, W.F, Torbeev, V. | | Deposit date: | 2020-05-09 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Acyl Transfer Catalytic Activity in De Novo Designed Protein with N-Terminus of alpha-Helix As Oxyanion-Binding Site.
J.Am.Chem.Soc., 143, 2021
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7Q9H
 | | Peptide LLKAVAEKQ in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-12 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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6DE6
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7Q8D
 | | Peptide TRESEDLE in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ASP-LEU-GLU(AMI), CHLORIDE ION, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-11 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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2TRA
 | | RESTRAINED REFINEMENT OF TWO CRYSTALLINE FORMS OF YEAST ASPARTIC ACID AND PHENYLALANINE TRANSFER RNA CRYSTALS | | Descriptor: | MAGNESIUM ION, SPERMINE, TRNAASP | | Authors: | Westhof, E, Dumas, P, Moras, D. | | Deposit date: | 1987-11-06 | | Release date: | 1987-11-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Restrained refinement of two crystalline forms of yeast aspartic acid and phenylalanine transfer RNA crystals.
Acta Crystallogr.,Sect.A, 44, 1988
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6ZBO
 | | HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with 1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol (Molidustat) | | Descriptor: | 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol, CHLORIDE ION, Egl nine homolog 1, ... | | Authors: | Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Holt-Martyn, J.P, Schofield, C.J. | | Deposit date: | 2020-06-08 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat.
Chemmedchem, 16, 2021
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7Q8K
 | | Peptide LLKVAL in complex with human cathepsin V C25S mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-11 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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5W1Z
 | | Crystal Structure of inosine-substituted decamer duplex DNA (I4) | | Descriptor: | DNA (5'-D(*CP*CP*AP*IP*IP*CP*CP*(BRU)P*IP*I)-3'), MAGNESIUM ION, SODIUM ION | | Authors: | Pallan, P.S, Egli, M. | | Deposit date: | 2017-06-05 | | Release date: | 2017-08-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Comparative analysis of inosine-substituted duplex DNA by circular dichroism and X-ray crystallography.
J. Biomol. Struct. Dyn., 36, 2018
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7LM4
 | | The crystal structure of the I38T mutant PA Endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988503 | | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Jayaraman, S, Rankovic, Z, White, S.W. | | Deposit date: | 2021-02-05 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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7Q8L
 | | Peptide VPCGTAHE in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-11 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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6Z4N
 | | CRYSTAL STRUCTURE OF OASS COMPLEXED WITH UPAR INHIBITOR | | Descriptor: | (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid, COBALT (II) ION, Cysteine synthase A, ... | | Authors: | Demitri, N, Storici, P, Campanini, B. | | Deposit date: | 2020-05-25 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Investigational Studies on a Hit Compound Cyclopropane-Carboxylic Acid Derivative Targeting O -Acetylserine Sulfhydrylase as a Colistin Adjuvant.
Acs Infect Dis., 7, 2021
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7Q9C
 | | Peptide RLSAKP in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-12 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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7Q8F
 | | Peptide GNYKEAKK in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-11 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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6NXX
 | | Crystal structure of Arabidopsis thaliana cytosolic triosephosphate isomerase C218K mutant | | Descriptor: | SODIUM ION, Triosephosphate isomerase, cytosolic | | Authors: | Jimenez-Sandoval, P, Fuentes-Pascacio, A, Diaz-Quezada, C, Torres-Larios, A, Brieba, L.G. | | Deposit date: | 2019-02-10 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structural basis for the modulation of plant cytosolic triosephosphate isomerase activity by mimicry of redox-based modifications.
Plant J., 99, 2019
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4TKI
 | | Crystal Structure of human Tankyrase 2 in complex with BSI-201. | | Descriptor: | 4-iodo-3-nitrobenzamide, ISOPROPYL ALCOHOL, Tankyrase-2, ... | | Authors: | Qiu, W, Lam, R, Romanov, V, Gordon, R, Gebremeskel, S, Vodsedalek, J, Thompson, C, Beletskaya, I, Battaile, K.P, Pai, E.F, Chirgadze, N.Y. | | Deposit date: | 2014-05-26 | | Release date: | 2014-10-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Acta Crystallogr.,Sect.D, 70, 2014
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7Q8M
 | | Peptide KPKKKTK in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Cathepsin L2, GLYCEROL, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-11 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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7Q8P
 | | Peptide LLKVAL in complex with human cathepsin V C25S mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-11 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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8XAS
 | | Crystal structure of AtARR1-DBD in complex with a DNA fragment | | Descriptor: | DNA (50-MER), Two-component response regulator ARR1 | | Authors: | Li, J.X, Zhou, C.M, zhang, P, Wang, J.W. | | Deposit date: | 2023-12-05 | | Release date: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.346 Å) | | Cite: | The structure of B-ARR reveals the molecular basis of transcriptional activation by cytokinin.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6NTD
 | | Crystal Structure of G12V HRas-GppNHp bound in complex with the engineered RBD variant 12 of CRAF Kinase protein | | Descriptor: | GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Maisonneuve, P, Kurinov, I, Wiechmann, S, Ernst, A, Sicheri, F. | | Deposit date: | 2019-01-28 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Conformation-specific inhibitors of activated Ras GTPases reveal limited Ras dependency of patient-derived cancer organoids.
J.Biol.Chem., 295, 2020
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8B06
 | | TRYPTOPHAN SYNTHASE - Cryo-trapping by the spitrobot crystal plunger after 25 sec | | Descriptor: | CESIUM ION, CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Mehrabi, P, Sung, S, von Stetten, D, Prester, A, Hatton, C.E, Kleine-Dopke, S, Berkes, A, Gore, G, Leimkohl, J.P, Schikora, H, Kollewe, M, Rohde, H, Wilmanns, M, Tellkamp, F, Schulz, E.C. | | Deposit date: | 2022-09-07 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Millisecond cryo-trapping by the spitrobot crystal plunger simplifies time-resolved crystallography.
Nat Commun, 14, 2023
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6UH5
 | | Structural basis of COMPASS eCM recognition of the H2Bub nucleosome | | Descriptor: | Bre2, DNA (146-MER), H3 N-terminus, ... | | Authors: | Hsu, P.L, Shi, H, Zheng, N. | | Deposit date: | 2019-09-26 | | Release date: | 2019-11-20 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural Basis of H2B Ubiquitination-Dependent H3K4 Methylation by COMPASS.
Mol.Cell, 76, 2019
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8B03
 | | TRYPTOPHAN SYNTHASE - Cryo-trapping by the spitrobot crystal plunger after 0 sec | | Descriptor: | CESIUM ION, CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Mehrabi, P, Sung, S, von Stetten, D, Prester, A, Hatton, C.E, Kleine-Dopke, S, Berkes, A, Gore, G, Leimkohl, J.P, Schikora, H, Kollewe, M, Rohde, H, Wilmanns, M, Tellkamp, F, Schulz, E.C. | | Deposit date: | 2022-09-07 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Millisecond cryo-trapping by the spitrobot crystal plunger simplifies time-resolved crystallography.
Nat Commun, 14, 2023
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5NXM
 | | Carbonic Anhydrase II Inhibitor RA1 | | Descriptor: | 8-methoxy-2-oxidanylidene-~{N}-(4-sulfamoylphenyl)chromene-3-carboxamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | | Deposit date: | 2017-05-10 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
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6NSQ
 | | Crystal structure of BRAF kinase domain bound to the inhibitor 2l | | Descriptor: | 5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine, Serine/threonine-protein kinase B-raf | | Authors: | Maisonneuve, P, Kurinov, I, Assadieskandar, A, Yu, C, Zhang, C, Sicheri, F. | | Deposit date: | 2019-01-25 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Rigidification Dramatically Improves Inhibitor Selectivity for RAF Kinases.
Acs Med.Chem.Lett., 10, 2019
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