3QKD
 
 | | Crystal structure of Bcl-xL in complex with a Quinazoline sulfonamide inhibitor | | Descriptor: | (R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1-yl)quinazolin-4-yl)-4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrobenzenesulfonamide, Bcl-2-like protein 1, CHLORIDE ION, ... | | Authors: | Czabotar, P.E, Smith, B.J. | | Deposit date: | 2011-01-31 | | Release date: | 2011-04-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Quinazoline sulfonamides as dual binders of the proteins B-cell lymphoma 2 and B-cell lymphoma extra long with potent proapoptotic cell-based activity.
J.Med.Chem., 54, 2011
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1IUP
 | | meta-Cleavage product hydrolase from Pseudomonas fluorescens IP01 (CumD) S103A mutant complexed with isobutyrates | | Descriptor: | 2-METHYL-PROPIONIC ACID, meta-Cleavage product hydrolase | | Authors: | Fushinobu, S, Saku, T, Hidaka, M, Jun, S.-Y, Nojiri, H, Yamane, H, Shoun, H, Omori, T, Wakagi, T. | | Deposit date: | 2002-03-06 | | Release date: | 2002-09-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structures of a meta-cleavage product hydrolase from Pseudomonas
fluorescens IP01 (CumD) complexed with cleavage products
PROTEIN SCI., 11, 2002
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3QKK
 | | Spirochromane Akt Inhibitors | | Descriptor: | GSK-3 beta peptide, N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase | | Authors: | Kallan, N.C, Spencer, K.L, Blake, J.F, Xu, R, Heizer, J, Bencsik, J.R, Mitchell, I.S, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J. | | Deposit date: | 2011-02-01 | | Release date: | 2011-03-30 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery and SAR of spirochromane Akt inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3Q7S
 | | 2.1A resolution structure of the ChxR receiver domain containing I3C from Chlamydia trachomatis | | Descriptor: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, Transcriptional regulatory protein | | Authors: | Hickey, J, Lovell, S, Battaile, K.P, Hu, L, Middaugh, C.R, Hefty, P.S. | | Deposit date: | 2011-01-05 | | Release date: | 2011-07-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The atypical response regulator protein ChxR has structural characteristics and dimer interface interactions that are unique within the OmpR/PhoB subfamily.
J.Biol.Chem., 286, 2011
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3QKM
 | | Spirocyclic sulfonamides as AKT inhibitors | | Descriptor: | N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase | | Authors: | Xu, R, Banka, A, Blake, J.F, Mitchell, I.S, Wallace, E.M, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J. | | Deposit date: | 2011-02-01 | | Release date: | 2011-04-06 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of spirocyclic sulfonamides as potent Akt inhibitors with exquisite selectivity against PKA.
Bioorg.Med.Chem.Lett., 21, 2011
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6EL0
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7Z5X
 | | ROS1 with AstraZeneca ligand 2 | | Descriptor: | (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, Proto-oncogene tyrosine-protein kinase ROS | | Authors: | Hargreaves, D. | | Deposit date: | 2022-03-10 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.035 Å) | | Cite: | Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
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7Z5W
 | | ROS1 with AstraZeneca ligand 1 | | Descriptor: | Proto-oncogene tyrosine-protein kinase ROS, SULFATE ION, ~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine | | Authors: | Hargreaves, D. | | Deposit date: | 2022-03-10 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.254 Å) | | Cite: | Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
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3QV7
 | | Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with ponceau S and acid blue 25. | | Descriptor: | 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid, 9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid, POTASSIUM ION, ... | | Authors: | Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2011-02-25 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
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3QV6
 | | Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with acid blue 80. | | Descriptor: | 3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2011-02-25 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
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3QZF
 | | CDK2 in complex with inhibitor JWS-6-52 | | Descriptor: | 2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-03-06 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
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7AP4
 | | Thermus thermophilus Aspartyl-tRNA Synthetase in Complex with Compound AspS7HMDDA | | Descriptor: | (3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid, Aspartate--tRNA(Asp) ligase | | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2020-10-15 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Synthesis and Biological Evaluation of 1,3-Dideazapurine-Like 7-Amino-5-Hydroxymethyl-Benzimidazole Ribonucleoside Analogues as Aminoacyl-tRNA Synthetase Inhibitors.
Molecules, 25, 2020
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3PYX
 | | Crystals Structure of Aspartate beta-Semialdehyde Dehydrogenase complex with NADP and 2-aminoterephthalate | | Descriptor: | 1,2-ETHANEDIOL, 2-aminobenzene-1,4-dicarboxylic acid, Aspartate-semialdehyde dehydrogenase, ... | | Authors: | Pavlovsky, A.G, Viola, R.E. | | Deposit date: | 2010-12-13 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Characterization of Inhibitors with Selectivity against Members of a Homologous Enzyme Family.
Chem.Biol.Drug Des., 79, 2012
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3QV9
 | | Crystal structure of Trypanosoma cruzi pyruvate kinase(TcPYK)in complex with ponceau S. | | Descriptor: | 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2011-02-25 | | Release date: | 2011-07-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
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3QSC
 | | The first crystal structure of a human telomeric G-quadruplex DNA bound to a metal-containing ligand (a copper complex) | | Descriptor: | 5'-D(*AP*GP*GP*GP*TP*(BRU)P*AP*GP*GP*GP*TP*T)-3', POTASSIUM ION, [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper (II) | | Authors: | Campbell, N.H, Abd Karim, N.H, Parkinson, G.N, Vilar, R, Neidle, S. | | Deposit date: | 2011-02-21 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular basis of structure-activity relationships between salphen metal complexes and human telomeric DNA quadruplexes.
J.Med.Chem., 55, 2012
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3QSF
 | | The first crystal structure of a human telomeric G-quadruplex DNA bound to a metal-containing ligand (a nickel complex) | | Descriptor: | 5'-D(*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*T)-3', POTASSIUM ION, [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappa O}(2-)]nickel (II) | | Authors: | Campbell, N.H, Abd Karim, N.H, Parkinson, G.N, Vilar, R, Neidle, S. | | Deposit date: | 2011-02-21 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular basis of structure-activity relationships between salphen metal complexes and human telomeric DNA quadruplexes.
J.Med.Chem., 55, 2012
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7Q0D
 | | Human carbonic anhydrase I in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2021-10-14 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Int J Mol Sci, 23, 2021
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7Q0E
 | | Human Carbonic Anhydrase II in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate | | Descriptor: | BICINE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2021-10-14 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Int J Mol Sci, 23, 2021
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7PUV
 | | Crystal structure of carbonic anhydrase XII with methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate | | Descriptor: | 1,2-ETHANEDIOL, Carbonic anhydrase 12, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2021-09-30 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Int J Mol Sci, 23, 2021
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2VT5
 | | FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE -1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH A DUAL BINDING AMP SITE INHIBITOR | | Descriptor: | 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE, FRUCTOSE-1,6-BISPHOSPHATASE 1 | | Authors: | Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T. | | Deposit date: | 2008-05-09 | | Release date: | 2008-07-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Allosteric Fbpase Inhibitors Gain 10(5) Times in Potency When Simultaneously Binding Two Neighboring AMP Sites.
Bioorg.Med.Chem.Lett., 18, 2008
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3SM2
 | | The crystal structure of XMRV protease complexed with Amprenavir | | Descriptor: | gag-pro-pol polyprotein, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Authors: | Li, M, Gustchina, A, Wlodawer, A. | | Deposit date: | 2011-06-27 | | Release date: | 2011-10-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and biochemical characterization of the inhibitor complexes of xenotropic murine leukemia virus-related virus protease.
Febs J., 278, 2011
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3SGX
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3S43
 | | HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug amprenavir | | Descriptor: | GLYCEROL, IODIDE ION, Protease, ... | | Authors: | Wang, Y.-F, Tie, Y.-F, Weber, I.T. | | Deposit date: | 2011-05-18 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Critical differences in HIV-1 and HIV-2 protease specificity for clinical inhibitors.
Protein Sci., 21, 2012
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6B5A
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6B59
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