4QJW
 
 | | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-06-05 | | Release date: | 2015-04-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Chemmedchem, 10, 2015
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6GL8
 | | Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746 | | Descriptor: | Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide | | Authors: | Casara, P, Davidson, J, Claperon, A, Le Toumelin-Braizat, G, Vogler, M, Bruno, A, Chanrion, M, Lysiak-Auvity, G, Le Diguarher, T, Starck, J.B, Chen, I, Whitehead, N, Graham, C, Matassova, N, Dokurno, P, Pedder, C, Wang, Y, Qiu, S, Girard, A.M, Schneider, E, Grave, F, Studeny, A, Guasconi, G, Rocchetti, F, Maiga, S, Henlin, J.M, Colland, F, Kraus-Berthier, L, Le Gouill, S, Dyer, M.J.S, Hubbard, R, Wood, M, Amiot, M, Cohen, G.M, Hickman, J.A, Morris, E, Murray, J, Geneste, O. | | Deposit date: | 2018-05-23 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Oncotarget, 9, 2018
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4NQF
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4QJP
 | | Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-(benzylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide, CITRIC ACID, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2014-06-04 | | Release date: | 2015-04-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Chemmedchem, 10, 2015
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6CSW
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N-methyl-N-propyl-dihydropteridine inhibitor | | Descriptor: | (7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | dos Reis, C.V, de Souza, G.P, Counago, R.M, Chiodi, C.G, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-21 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N-methyl-N-propyl-dihydropteridine inhibitor
To Be Published
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4QIZ
 | | Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 13, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2014-06-03 | | Release date: | 2015-04-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Chemmedchem, 10, 2015
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6CMM
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | dos Reis, C.V, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-05 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine inhibitor
To Be Published
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2X7F
 | | Crystal structure of the kinase domain of human Traf2- and Nck- interacting Kinase with Wee1Chk1 inhibitor | | Descriptor: | 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE, SODIUM ION, TRAF2 AND NCK-INTERACTING PROTEIN KINASE | | Authors: | Vollmar, M, Alfano, I, Shrestha, B, Bray, J, Muniz, J.R.C, Roos, A, Filippakopoulos, P, Burgess-Brown, N, Ugochukwu, E, Gileadi, O, Phillips, C, Mahajan, P, Pike, A.C.W, Fedorov, O, Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S. | | Deposit date: | 2010-02-26 | | Release date: | 2010-07-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of the Kinase Domain of Human Traf2- and Nck-Interacting Kinase with Wee1Chk1 Inhibitor
To be Published
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4NDD
 | | X-ray structure of a double mutant of calexcitin - a neuronal calcium-signalling protein | | Descriptor: | CALCIUM ION, Calexcitin | | Authors: | Erskine, P.T, Fokas, A, Muriithi, C, Razzall, E, Bowyer, A, Findlow, I.S, Werner, J.M, Wallace, B.A, Wood, S.P, Cooper, J.B. | | Deposit date: | 2013-10-25 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | X-ray, spectroscopic and normal-mode dynamics of calexcitin: structure-function studies of a neuronal calcium-signalling protein.
Acta Crystallogr.,Sect.D, 71, 2015
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4RVY
 | | Serial Time resolved crystallography of Photosystem II using a femtosecond X-ray laser. The S state after two flashes (S3) | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Kupitz, C, Basu, S, Grotjohann, I, Fromme, R, Zatsepin, N, Rendek, K.N, Hunter, M, Shoeman, R.L, White, T.A, Wang, D, James, D, Yang, J.-H, Cobb, D.E, Reeder, B, Sierra, R.G, Liu, H, Barty, A, Aquila, A, Deponte, D, Kirian, R, Bari, S, Bergkamp, J.J, Beyerlein, K, Bogan, M.J, Caleman, C, Chao, T.-C, Conrad, C.E, Davis, K.M, Fleckenstein, H, Galli, L, Hau-Riege, S.P, Kassemeyer, S, Laksmono, H, Liang, M, Lomb, L, Marchesini, S, Martin, A.V, Messerschmidt, M, Milathianaki, D, Nass, K, Ros, A, Roy-Chowdhury, S, Schmidt, K, Seibert, M, Steinbrener, J, Stellato, F, Yan, L, Yoon, C, Moore, T.A, Moore, A.L, Pushkar, Y, Williams, G.J, Boutet, S, Doak, R.B, Weierstall, U, Frank, M, Chapman, H.N, Spence, J.C.H, Fromme, P. | | Deposit date: | 2014-11-29 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (5.5 Å) | | Cite: | Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser.
Nature, 513, 2014
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4CFX
 | | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | | Descriptor: | 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | | Deposit date: | 2013-11-19 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
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3ZKN
 | | BACE2 FAB INHIBITOR COMPLEX | | Descriptor: | 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 2, DIMETHYL SULFOXIDE, ... | | Authors: | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. | | Deposit date: | 2013-01-23 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
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4JFA
 | | Crystal Structure of Plasmodium falciparum Tryptophanyl-tRNA synthetase | | Descriptor: | BETA-MERCAPTOETHANOL, POTASSIUM ION, TRYPTOPHAN, ... | | Authors: | Khan, S, Garg, A, Manickam, Y, Sharma, A. | | Deposit date: | 2013-02-28 | | Release date: | 2014-01-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | An appended domain results in an unusual architecture for malaria parasite tryptophanyl-tRNA synthetase
Plos One, 8, 2013
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1NR9
 | | Crystal Structure of Escherichia coli 1262 (APC5008), Putative Isomerase | | Descriptor: | MAGNESIUM ION, Protein YCGM | | Authors: | Kim, Y, Joachimiak, A, Edwards, A, Skarina, T, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2003-01-24 | | Release date: | 2003-07-29 | | Last modified: | 2023-02-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structure of Escherichia coli Putative Isomerase EC1262 (APC5008)
To be Published
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6D33
 | | Crystal structure of BH1352 2-deoxyribose-5-phosphate from Bacillus halodurans | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Deoxyribose-phosphate aldolase, GLYCEROL | | Authors: | Stogios, P.J, Skarina, T, Kim, T, Yim, V, Yakunin, A, Savchenko, A. | | Deposit date: | 2018-04-14 | | Release date: | 2019-10-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.502 Å) | | Cite: | Rational engineering of 2-deoxyribose-5-phosphate aldolases for the biosynthesis of (R)-1,3-butanediol.
J.Biol.Chem., 295, 2020
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1ZVK
 | | Structure of Double mutant, D164N, E78H of Kumamolisin-As | | Descriptor: | CALCIUM ION, kumamolisin-As | | Authors: | Li, M, Wlodawer, A, Gustchina, A, Nakayama, T. | | Deposit date: | 2005-06-02 | | Release date: | 2006-05-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Processing, catalytic activity and crystal structures of kumamolisin-As with an engineered active site.
Febs J., 273, 2006
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6DD4
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | dos Reis, C.V, Santiago, A.S, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-05-09 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor
To Be Published
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3D3I
 | | Crystal structural of Escherichia coli K12 YgjK, a glucosidase belonging to glycoside hydrolase family 63 | | Descriptor: | CALCIUM ION, GLYCEROL, Uncharacterized protein ygjK | | Authors: | Kurakata, Y, Uechi, A, Yoshida, H, Kamitori, S, Sakano, Y, Nishikawa, A, Tonozuka, T. | | Deposit date: | 2008-05-12 | | Release date: | 2008-06-03 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural insights into the substrate specificity and function of Escherichia coli K12 YgjK, a glucosidase belonging to the glycoside hydrolase family 63.
J.Mol.Biol., 381, 2008
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1QCF
 | | CRYSTAL STRUCTURE OF HCK IN COMPLEX WITH A SRC FAMILY-SELECTIVE TYROSINE KINASE INHIBITOR | | Descriptor: | 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE, Tyrosine-protein kinase HCK | | Authors: | Schindler, T, Sicheri, F, Pico, A, Gazit, A, Levitzki, A, Kuriyan, J. | | Deposit date: | 1999-05-04 | | Release date: | 1999-06-08 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of Hck in complex with a Src family-selective tyrosine kinase inhibitor.
Mol.Cell, 3, 1999
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4NOF
 | | Crystal structure of the second Ig domain from mouse Polymeric Immunoglobulin receptor [PSI-NYSGRC-006220] | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Polymeric immunoglobulin receptor | | Authors: | Sampathkumar, P, Kumar, P.R, Ahmed, M, Banu, R, Bhosle, R, Calarese, D.A, Celikgil, A, Chamala, S, Chan, M.K, Chowdhury, S, Fiser, A, Garforth, S.J, Glenn, A.S, Hillerich, B, Khafizov, K, Attonito, J, Love, J.D, Patel, H, Patel, R, Seidel, R.D, Smith, B, Stead, M, Casadevall, A, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC), Atoms-to-Animals: The Immune Function Network (IFN) | | Deposit date: | 2013-11-19 | | Release date: | 2013-12-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of the second Ig domain from mouse Polymeric Immunoglobulin receptor
to be published
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3FKZ
 | | X-ray structure of the non covalent swapped form of the S16G/T17N/A19P/A20S/K31C/S32C mutant of bovine pancreatic ribonuclease | | Descriptor: | Ribonuclease pancreatic | | Authors: | Merlino, A, Russo Krauss, I, Perillo, M, Mattia, C.A, Ercole, C, Picone, D, Vergara, A, Sica, F. | | Deposit date: | 2008-12-18 | | Release date: | 2009-03-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Toward an antitumor form of bovine pancreatic ribonuclease: The crystal structure of three noncovalent dimeric mutants
Biopolymers, 91, 2009
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2H2Y
 | | Crystal structure of ubiquitin conjugating enzyme E2 from plasmodium falciparum | | Descriptor: | Ubiquitin-conjugating enzyme | | Authors: | Qiu, W, Dong, A, Zhao, Y, Lew, J, Kozieradski, I, Sundararajan, E, Melone, M, Wasney, G, Vedadi, M, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Bochkarev, A, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-05-19 | | Release date: | 2006-06-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.
Mol.Biochem.Parasitol., 151, 2007
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3B6S
 | | Crystal Structure of hla-b*2705 Complexed with the Citrullinated Vasoactive Intestinal Peptide Type 1 Receptor (vipr) Peptide (residues 400-408) | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-27 alpha chain, ... | | Authors: | Beltrami, A, Rossmann, M, Fiorillo, M.T, Sorrentino, R, Saenger, W, Ziegler, A, Uchanska-Ziegler, A. | | Deposit date: | 2007-10-29 | | Release date: | 2008-07-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Citrullination-dependent Differential Presentation of a Self-peptide by HLA-B27 Subtypes.
J.Biol.Chem., 283, 2008
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4AYQ
 | | Structure of The GH47 processing alpha-1,2-mannosidase from Caulobacter strain K31 in complex with mannoimidazole | | Descriptor: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Thompson, A.J, Dabin, J, Iglesias-Fernandez, J, Iglesias-Fernandez, A, Dinev, Z, Williams, S.J, Siriwardena, A, Moreland, C, Hu, T.C, Smith, D.K, Gilbert, H.J, Rovira, C, Davies, G.J. | | Deposit date: | 2012-06-21 | | Release date: | 2013-01-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | The Reaction Coordinate of a Bacterial Gh47 Alpha-Mannosidase: A Combined Quantum Mechanical and Structural Approach.
Angew.Chem.Int.Ed.Engl., 51, 2012
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4JAI
 | | Crystal Structure of Aurora Kinase A in complex with N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide | | Descriptor: | Aurora kinase A, N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide | | Authors: | Jiang, X, Josephson, K, Huck, B, Goutopoulos, A, Karra, S. | | Deposit date: | 2013-02-18 | | Release date: | 2013-05-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | SAR and evaluation of novel 5H-benzo[c][1,8]naphthyridin-6-one analogs as Aurora kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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