6DCG
 
 | | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | | Deposit date: | 2018-05-06 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
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7O8J
 | | NmHR light state structure at 20 us after photoexcitation determined by serial femtosecond crystallography (with extrapolated, dark and light dataset) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHLORIDE ION, Chloride pumping rhodopsin, ... | | Authors: | Mous, S, Gotthard, G, Ehrenberg, D, Sen, S, James, D, Johnson, P, Weinert, T, Nass, K, Furrer, A, Kekilli, D, Ma, P, Bruenle, S, Casadei, C, Martiel, I, Dworkowski, F, Gashi, D, Skopintsev, P, Wranik, M, Knopp, G, Panepucci, E, Panneels, V, Cirelli, C, Ozerov, D, Schertler, G, Wang, M, Milne, C, Standfuss, J, Schapiro, I, Heberle, J, Nogly, P. | | Deposit date: | 2021-04-15 | | Release date: | 2022-02-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Dynamics and mechanism of a light-driven chloride pump.
Science, 375, 2022
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2C69
 | | Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | | Descriptor: | (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2005-11-08 | | Release date: | 2005-12-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Triazolo[1,5-a]pyrimidines as novel CDK2 inhibitors: protein structure-guided design and SAR.
Bioorg. Med. Chem. Lett., 16, 2006
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7O8G
 | | NmHR light state structure at 10 ps after photoexcitation determined by serial femtosecond crystallography (with extrapolated, dark and light dataset) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHLORIDE ION, Chloride pumping rhodopsin, ... | | Authors: | Mous, S, Gotthard, G, Ehrenberg, D, Sen, S, James, D, Johnson, P, Weinert, T, Nass, K, Furrer, A, Kekilli, D, Ma, P, Bruenle, S, Casadei, C, Martiel, I, Dworkowski, F, Gashi, D, Skopintsev, P, Wranik, M, Knopp, G, Panepucci, E, Panneels, V, Cirelli, C, Ozerov, D, Schertler, G, Wang, M, Milne, C, Standfuss, J, Schapiro, I, Heberle, J, Nogly, P. | | Deposit date: | 2021-04-15 | | Release date: | 2022-02-09 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Dynamics and mechanism of a light-driven chloride pump.
Science, 375, 2022
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5N7F
 | | MAGI-1 complexed with a pRSK1 peptide | | Descriptor: | CALCIUM ION, GLYCEROL, Membrane-associated guanylate kinase, ... | | Authors: | Gogl, G, Nyitray, L. | | Deposit date: | 2017-02-20 | | Release date: | 2017-11-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dynamic control of RSK complexes by phosphoswitch-based regulation.
FEBS J., 285, 2018
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4B9D
 | | Crystal Structure of Human NIMA-related Kinase 1 (NEK1) with inhibitor. | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK1, ... | | Authors: | Elkins, J.M, Hanchuk, T.D.M, Lovato, D.V, Basei, F.L, Meirelles, G.V, Kobarg, J, Szklarz, M, Vollmar, M, Mahajan, P, Rellos, P, Zhang, Y, Krojer, T, Pike, A.C.W, Canning, P, von Delft, F, Raynor, J, Bountra, C, Arrowsmith, C, Edwards, A, Knapp, S. | | Deposit date: | 2012-09-04 | | Release date: | 2012-09-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | NEK1 kinase domain structure and its dynamic protein interactome after exposure to Cisplatin.
Sci Rep, 7, 2017
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5EQG
 | | Human GLUT1 in complex with inhibitor (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide | | Descriptor: | (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide, Solute carrier family 2, facilitated glucose transporter member 1 | | Authors: | Kapoor, K, Finer-Moore, J, Pedersen, B.P, Caboni, L, Waight, A.B, Hillig, R, Bringmann, P, Heisler, I, Muller, T, Siebeneicher, H, Stroud, R.M. | | Deposit date: | 2015-11-12 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Mechanism of inhibition of human glucose transporter GLUT1 is conserved between cytochalasin B and phenylalanine amides.
Proc.Natl.Acad.Sci.USA, 113, 2016
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2C1B
 | | Structure of cAMP-dependent protein kinase complexed with (4R,2S)-5'-(4-(4-Chlorobenzyloxy)pyrrolidin-2-ylmethanesulfonyl)isoquinoline | | Descriptor: | (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE, CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR | | Authors: | Collins, I, Caldwell, J, Fonseca, T, Donald, A, Bavetsias, V, Hunter, L.J, Garrett, M.D, Rowlands, M.G, Aherne, G.W, Davies, T.G, Berdini, V, Woodhead, S.J, Seavers, L.C.A, Wyatt, P.G, Workman, P, McDonald, E. | | Deposit date: | 2005-09-12 | | Release date: | 2005-11-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B.
Bioorg. Med. Chem., 14, 2006
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6BU8
 | | 70S ribosome with S1 domains 1 and 2 (Class 1) | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S1, ... | | Authors: | Loveland, A.B, Korostelev, A.A. | | Deposit date: | 2017-12-08 | | Release date: | 2018-01-31 | | Last modified: | 2020-01-01 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural dynamics of protein S1 on the 70S ribosome visualized by ensemble cryo-EM.
Methods, 137, 2018
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1XH6
 | | Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants | | Descriptor: | N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMINO}AZEPAN-3-YL)ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, alpha form, ... | | Authors: | Breitenlechner, C.B, Friebe, W.-G, Brunet, E, Werner, G, Graul, K, Thomas, U, Kuenkele, K.-P, Schaefer, W, Gassel, M, Bossemeyer, D, Huber, R, Engh, R.A, Masjost, B. | | Deposit date: | 2004-09-17 | | Release date: | 2005-09-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and crystal structures of protein kinase B-selective inhibitors in complex with protein kinase A and mutants
J.Med.Chem., 48, 2005
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5I7Z
 | | Crystal structure of a Par-6 PDZ-Crumbs 3 C-terminal peptide complex | | Descriptor: | Crb-3, DI(HYDROXYETHYL)ETHER, LD29223p | | Authors: | Whitney, D.S, Peterson, F.C, Prehoda, K.E, Volkman, B.F. | | Deposit date: | 2016-02-18 | | Release date: | 2016-03-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Binding of Crumbs to the Par-6 CRIB-PDZ Module Is Regulated by Cdc42.
Biochemistry, 55, 2016
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5HHV
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5HI3
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6C0O
 | | Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-01-01 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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2BGR
 | | Crystal structure of HIV-1 Tat derived nonapeptides Tat(1-9) bound to the active site of Dipeptidyl peptidase IV (CD26) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Weihofen, W.A, Liu, J, Reutter, W, Saenger, W, Fan, H. | | Deposit date: | 2005-01-04 | | Release date: | 2005-01-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of HIV-1 Tat-Derived Nonapeptides Tat-(1-9) and Trp2-Tat-(1-9) Bound to the Active Site of Dipeptidyl-Peptidase Iv (Cd26)
J.Biol.Chem., 280, 2005
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7O9K
 | | Human mitochondrial ribosome large subunit assembly intermediate with MTERF4-NSUN4, MRM2, MTG1, the MALSU module, GTPBP5 and mtEF-Tu | | Descriptor: | 16S rRNA, 39S ribosomal protein L10, mitochondrial, ... | | Authors: | Valentin Gese, G, Hallberg, B.M. | | Deposit date: | 2021-04-16 | | Release date: | 2021-06-30 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for late maturation steps of the human mitoribosomal large subunit.
Nat Commun, 12, 2021
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7NY8
 | | Affimer K69 - KRAS protein complex | | Descriptor: | Affimer K69, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Turner, A.L, Trinh, C.H, Haza, K.Z, Rao, A, Martin, H.L, Tiede, C, Edwards, T.A, McPherson, M.J, Tomlinson, D.C. | | Deposit date: | 2021-03-21 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | RAS-inhibiting biologics identify and probe druggable pockets including an SII-alpha 3 allosteric site.
Nat Commun, 12, 2021
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5HF8
 | | Crystal structure of human acetylcholinesterase in complex with paraoxon (alternative acyl loop conformation) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Franklin, M.F, Rudolph, M.J, Ginter, C, Cassidy, M.S, Cheung, J. | | Deposit date: | 2016-01-06 | | Release date: | 2016-06-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structures of paraoxon-inhibited human acetylcholinesterase reveal perturbations of the acyl loop and the dimer interface.
Proteins, 84, 2016
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5DJE
 | | Crystal structure of the zuotin homology domain (ZHD) from yeast Zuo1 | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Shrestha, O.K, Bingman, C.A, Craig, E.A. | | Deposit date: | 2015-09-02 | | Release date: | 2016-09-28 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Dual interaction of the Hsp70 J-protein cochaperone Zuotin with the 40S and 60S ribosomal subunits.
Nat.Struct.Mol.Biol., 23, 2016
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1RH8
 | | Three-dimensional structure of the calcium-free Piccolo C2A-domain | | Descriptor: | Piccolo protein | | Authors: | Garcia, J, Gerber, S.H, Sugita, S, Sudhof, T.C, Rizo, J. | | Deposit date: | 2003-11-14 | | Release date: | 2004-01-13 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | A conformational switch in the Piccolo C2A domain regulated by alternative splicing.
Nat.Struct.Mol.Biol., 11, 2004
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3IXE
 | | Structural basis of competition between PINCH1 and PINCH2 for binding to the ankyrin repeat domain of integrin-linked kinase | | Descriptor: | Integrin-linked protein kinase, LIM and senescent cell antigen-like-containing domain protein 2, ZINC ION | | Authors: | Chiswell, B.P, Stiegler, A.L, Boggon, T.J, Calderwood, D.A. | | Deposit date: | 2009-09-03 | | Release date: | 2009-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis of competition between PINCH1 and PINCH2 for binding to the ankyrin repeat domain of integrin-linked kinase.
J.Struct.Biol., 170, 2010
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2E5B
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5HF5
 | | Crystal structure of human acetylcholinesterase in complex with paraoxon in the unaged state (predominant acyl loop conformation) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Franklin, M.F, Rudolph, M.J, Ginter, C, Cassidy, M.S, Cheung, J. | | Deposit date: | 2016-01-06 | | Release date: | 2016-07-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.152 Å) | | Cite: | Structures of paraoxon-inhibited human acetylcholinesterase reveal perturbations of the acyl loop and the dimer interface.
Proteins, 84, 2016
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7OE0
 | | E. coli pre-30S delta rbfA ribosomal subunit class F | | Descriptor: | 16S rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | | Authors: | Maksimova, E, Korepanov, A, Baymukhametov, T, Kravchenko, O, Stolboushkina, E. | | Deposit date: | 2021-04-30 | | Release date: | 2021-07-14 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (2.69 Å) | | Cite: | RbfA Is Involved in Two Important Stages of 30S Subunit Assembly: Formation of the Central Pseudoknot and Docking of Helix 44 to the Decoding Center.
Int J Mol Sci, 22, 2021
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7OE1
 | | 30S ribosomal subunit from E. coli | | Descriptor: | 16S rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | | Authors: | Maksimova, E, Korepanov, A, Baymukhametov, T, Kravchenko, O, Stolboushkina, E. | | Deposit date: | 2021-04-30 | | Release date: | 2021-07-14 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | RbfA Is Involved in Two Important Stages of 30S Subunit Assembly: Formation of the Central Pseudoknot and Docking of Helix 44 to the Decoding Center.
Int J Mol Sci, 22, 2021
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