9AVI
 
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1N50
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5VEW
 | | Structure of the human GLP-1 receptor complex with PF-06372222 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Glucagon-like peptide 1 receptor,Endolysin chimera, N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine, ... | | Authors: | Song, G, Yang, D, Wang, Y, Graaf, C.D, Zhou, Q, Jiang, S, Liu, K, Cai, X, Dai, A, Lin, G, Liu, D, Wu, F, Wu, Y, Zhao, S, Ye, L, Han, G.W, Lau, J, Wu, B, Hanson, M.A, Liu, Z.-J, Wang, M.-W, Stevens, R.C. | | Deposit date: | 2017-04-05 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Human GLP-1 receptor transmembrane domain structure in complex with allosteric modulators.
Nature, 546, 2017
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5W91
 | | Toxoplasma Gondii CDPK1 in complex with inhibitor LZH118 | | Descriptor: | 1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine, CALCIUM ION, Calmodulin-domain protein kinase 1 | | Authors: | El Bakkouri, M, Lovato, D, Loppnau, P, Lin, Y.H, Rutaganaria, F, Lopez, M.S, Shokat, L, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Sibley, D, Hui, R, Walker, J.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-06-22 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Toxoplasma Gondii CDPK1 in complex with inhibitor LZH118
To be published
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5W9R
 | | Toxoplasma Gondii CDPK1 in complex with inhibitor LJQ138 | | Descriptor: | 1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1 | | Authors: | El Bakkouri, M, Lovato, D, Loppnau, P, Lin, Y.H, Rutaganaria, F, Lopez, M.S, Shokat, L, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Sibley, D, Hui, R, Walker, J.R. | | Deposit date: | 2017-06-23 | | Release date: | 2017-08-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Toxoplasma Gondii CDPK1 in complex with inhibitor LJQ138
To be published
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5BRW
 | | Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | | Descriptor: | ACETATE ION, Carbonic anhydrase 2, SULFATE ION, ... | | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | | Deposit date: | 2015-06-01 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design.
J.Am.Chem.Soc., 137, 2015
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5BRU
 | | Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | | Descriptor: | Carbonic anhydrase 2, SULFATE ION, ZINC ION, ... | | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | | Deposit date: | 2015-06-01 | | Release date: | 2015-06-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design.
J.Am.Chem.Soc., 137, 2015
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4TNH
 | | RT XFEL structure of Photosystem II in the dark state at 4.9 A resolution | | 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: | Kern, J, Tran, R, Alonso-Mori, R, Koroidov, S, Echols, N, Hattne, J, Ibrahim, M, Gul, S, Laksmono, H, Sierra, R.G, Gildea, R.J, Han, G, Hellmich, J, Lassalle-Kaiser, B, Chatterjee, R, Brewster, A, Stan, C.A, Gloeckner, C, Lampe, A, DiFiore, D, Milathianaki, D, Fry, A.R, Seibert, M.M, Koglin, J.E, Gallo, E, Uhlig, J, Sokaras, D, Weng, T.-C, Zwart, P.H, Skinner, D.E, Bogan, M.J, Messerschmidt, M, Glatzel, P, Williams, G.J, Boutet, S, Adams, P.D, Zouni, A, Messinger, J, Sauter, N.K, Bergmann, U, Yano, J, Yachandra, V.K. | | Deposit date: | 2014-06-04 | | Release date: | 2014-07-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (4.900007 Å) | | Cite: | Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.
Nat Commun, 5, 2014
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4TNL
 | | 1.8 A resolution room temperature structure of Thermolysin recorded using an XFEL | | Descriptor: | CALCIUM ION, Thermolysin, ZINC ION | | Authors: | Kern, J, Tran, R, Alonso-Mori, R, Koroidov, S, Echols, N, Hattne, J, Ibrahim, M, Gul, S, Laksmono, H, Sierra, R.G, Gildea, R.J, Han, G, Hellmich, J, Lassalle-Kaiser, B, Chatterjee, R, Brewster, A, Stan, C.A, Gloeckner, C, Lampe, A, DiFiore, D, Milathianaki, D, Fry, A.R, Seibert, M.M, Koglin, J.E, Gallo, E, Uhlig, J, Sokaras, D, Weng, T.-C, Zwart, P.H, Skinner, D.E, Bogan, M.J, Messerschmidt, M, Glatzel, P, Williams, G.J, Boutet, S, Adams, P.D, Zouni, A, Messinger, J, Sauter, N.K, Bergmann, U, Yano, J, Yachandra, V.K. | | Deposit date: | 2014-06-04 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.
Nat Commun, 5, 2014
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1JDE
 | | K22A mutant of pyruvate, phosphate dikinase | | Descriptor: | PYRUVATE, PHOSPHATE DIKINASE, SULFATE ION | | Authors: | Ye, D, Wei, M, McGuire, M, Huang, K, Kapadia, G, Herzberg, O, Martin, B.M, Dunaway-Mariano, D. | | Deposit date: | 2001-06-13 | | Release date: | 2001-11-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Investigation of the catalytic site within the ATP-grasp domain of Clostridium symbiosum pyruvate phosphate dikinase.
J.Biol.Chem., 276, 2001
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4BWR
 | | Crystal structure of c5321: a protective antigen present in uropathogenic Escherichia coli strains displaying an SLR fold | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Urosev, D, Ferrer-Navarro, M, Pastorello, I, Cartocci, E, Costenaro, L, Zhulenkovs, D, Marechal, J.-D, Leonchiks, A, Reverter, D, Serino, L, Soriani, M, Daura, X. | | Deposit date: | 2013-07-04 | | Release date: | 2013-07-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal Structure of C5321: A Protective Antigen Present in Uropathogenic Escherichia Coli Strains Displaying an Slr Fold.
Bmc Struct.Biol., 13, 2013
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3ZTN
 | | STRUCTURE OF INFLUENZA A NEUTRALIZING ANTIBODY SELECTED FROM CULTURES OF SINGLE HUMAN PLASMA CELLS IN COMPLEX WITH HUMAN H1 INFLUENZA HAEMAGGLUTININ. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FI6V3 ANTIBODY LIGHT CHAIN, ... | | Authors: | Hubbard, P.A, Ritchie, A.J, Corti, D, Voss, J.E, Gamblin, S.J, Codoni, G, Macagno, A, Jarrossay, D, Pinna, D, Minola, A, Vanzetta, F, Silacci, C, Fernandez-Rodriguez, B.M, Agatic, G, Giacchetto-Sasselli, I, Vachieri, S.G, Sallusto, F, Collins, P.J, Haire, L.F, Temperton, N, Langedijk, J.P.M, Skehel, J.J, Lanzavecchia, A. | | Deposit date: | 2011-07-12 | | Release date: | 2011-08-10 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.001 Å) | | Cite: | A Neutralizing Antibody Selected from Plasma Cells that Binds to Group 1 and Group 2 Influenza a Hemagglutinins.
Science, 333, 2011
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4CRG
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide, COAGULATION FACTOR XI, GLYCEROL, ... | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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4CR5
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | 6-chloroquinolin-2(1H)-one, COAGULATION FACTOR XIA, SULFATE ION | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-25 | | Release date: | 2015-02-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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4CRC
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide, COAGULATION FACTOR XI, SULFATE ION | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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4CRD
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | COAGULATION FACTOR XI, Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate, SULFATE ION | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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8FIH
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8FIT
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1TPB
 | | OFFSET OF A CATALYTIC LESION BY A BOUND WATER SOLUBLE | | Descriptor: | PHOSPHOGLYCOLOHYDROXAMIC ACID, TRIOSEPHOSPHATE ISOMERASE | | Authors: | Zhang, Z, Sugio, S, Komives, E.A, Liu, K.D, Knowles, J.R, Petsko, G.A, Ringe, D. | | Deposit date: | 1994-02-03 | | Release date: | 1995-02-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structural basis for pseudoreversion of the E165D lesion by the secondary S96P mutation in triosephosphate isomerase depends on the positions of active site water molecules.
Biochemistry, 34, 1995
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2Z6C
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2VNF
 | | MOLECULAR BASIS OF HISTONE H3K4ME3 RECOGNITION BY ING4 | | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, HISTONE H3, ... | | Authors: | Palacios, A, Munoz, I.G, Pantoja-Uceda, D, Marcaida, M.J, Torres, D, Martin-Garcia, J.M, Luque, I, Montoya, G, Blanco, F.J. | | Deposit date: | 2008-02-04 | | Release date: | 2008-04-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Molecular Basis of Histone H3K4Me3 Recognition by Ing4
J.Biol.Chem., 283, 2008
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8FJF
 | | The three-repeat design H10 | | Descriptor: | H10 | | Authors: | Bera, A.K, An, L, Baker, D. | | Deposit date: | 2022-12-19 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Hallucination of closed repeat proteins containing central pockets.
Nat.Struct.Mol.Biol., 30, 2023
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8FJE
 | | The five-repeat design E8 | | Descriptor: | E8 | | Authors: | Bera, A.K, An, L, Baker, D. | | Deposit date: | 2022-12-19 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Hallucination of closed repeat proteins containing central pockets.
Nat.Struct.Mol.Biol., 30, 2023
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1TPC
 | | OFFSET OF A CATALYTIC LESION BY A BOUND WATER SOLUBLE | | Descriptor: | PHOSPHOGLYCOLOHYDROXAMIC ACID, TRIOSEPHOSPHATE ISOMERASE | | Authors: | Zhang, Z, Sugio, S, Komives, E.A, Liu, K.D, Knowles, J.R, Petsko, G.A, Ringe, D. | | Deposit date: | 1994-02-03 | | Release date: | 1995-02-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structural basis for pseudoreversion of the E165D lesion by the secondary S96P mutation in triosephosphate isomerase depends on the positions of active site water molecules.
Biochemistry, 34, 1995
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8FJG
 | | The two-repeat design H12 | | Descriptor: | H12 | | Authors: | Bera, A.K, An, L, Baker, D. | | Deposit date: | 2022-12-19 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Hallucination of closed repeat proteins containing central pockets.
Nat.Struct.Mol.Biol., 30, 2023
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