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: | 2015-08-19 | | 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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3OXX
 | | Crystal Structure of HIV-1 I50V, A71V Protease in Complex with the Protease Inhibitor Atazanavir | | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, 1,2-ETHANEDIOL, ... | | Authors: | Schiffer, C.A, Bandaranayake, R.M. | | Deposit date: | 2010-09-22 | | Release date: | 2011-09-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural and thermodynamic basis of amprenavir/darunavir and atazanavir resistance in HIV-1 protease with mutations at residue 50.
J.Virol., 87, 2013
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3OLW
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7FB6
 | | C57D/C146D mutant of Human Cu, Zn Superoxide Dismutase (SOD1) | | Descriptor: | CHLORIDE ION, COPPER (II) ION, Superoxide dismutase [Cu-Zn], ... | | Authors: | Baek, Y, Ha, N.-C. | | Deposit date: | 2021-07-08 | | Release date: | 2022-10-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural analysis of the overoxidized Cu/Zn-superoxide dismutase in ROS-induced ALS filament formation.
Commun Biol, 5, 2022
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3OLX
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6FSH
 | | Crystal structure of hybrid P450 OxyBtei(BC/FGvan) | | Descriptor: | ACETATE ION, OxyB protein, POTASSIUM ION, ... | | Authors: | Brieke, C, Tarnawski, M, Greule, A, Cryle, M.J. | | Deposit date: | 2018-02-19 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Investigating Cytochrome P450 specificity during glycopeptide antibiotic biosynthesis through a homologue hybridization approach.
J. Inorg. Biochem., 185, 2018
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4CPP
 | | CRYSTAL STRUCTURES OF CYTOCHROME P450-CAM COMPLEXED WITH CAMPHANE, THIOCAMPHOR, AND ADAMANTANE: FACTORS CONTROLLING P450 SUBSTRATE HYDROXYLATION | | Descriptor: | ADAMANTANE, CYTOCHROME P450-CAM, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Raag, R, Poulos, T.L. | | Deposit date: | 1990-05-18 | | Release date: | 1991-07-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal structures of cytochrome P-450CAM complexed with camphane, thiocamphor, and adamantane: factors controlling P-450 substrate hydroxylation.
Biochemistry, 30, 1991
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4CRA
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | | 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: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (1.8 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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4CRB
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | | 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 | | Method: | X-RAY DIFFRACTION (1.85 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 | | 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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3OO0
 | | Structure of apo CheY A113P | | Descriptor: | AMMONIUM ION, Chemotaxis protein CheY, GLYCEROL, ... | | Authors: | Pazy, Y, Collins, E.J, Guanga, G.P, Miller, P.J, Immormino, R.M, Silversmith, R.E, Bourret, R.B. | | Deposit date: | 2010-08-30 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Exploring the effect of an allosteric site on conformational coupling in CheY
To be Published
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3OU4
 | | MDR769 HIV-1 protease complexed with TF/PR hepta-peptide | | Descriptor: | HIV-1 protease, TF/PR substrate peptide | | Authors: | Liu, Z, Wang, Y, Brunzelle, J, Kovari, I.A, Kovari, L.C. | | Deposit date: | 2010-09-14 | | Release date: | 2011-03-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Nine Crystal Structures Determine the Substrate Envelope of the MDR HIV-1 Protease.
Protein J., 30, 2011
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4CPN
 | | Structure of the Neuraminidase from the B/Brisbane/60/2008 virus in complex with Zanamivir | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Vachieri, S.G, Collins, P.J, Escuret, V, Casalegno, J.S, Cattle, N, Ferraris, O, Sabatier, M, Frobert, E, Caro, V, Skehel, J.J, Gamblin, S.J, Valla, F, Valette, M, Ottmann, M, McCauley, J.W, Daniels, R.S, Lina, B. | | Deposit date: | 2014-02-08 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses.
J.Infect.Dis., 210, 2014
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3OQK
 | | Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole, GLYCEROL, ... | | Authors: | Bocskei, Z. | | Deposit date: | 2010-09-03 | | Release date: | 2010-10-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3ORD
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4D8C
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a co-crystallization experiment | | Descriptor: | (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1, SULFATE ION | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-10 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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3OU3
 | | MDR769 HIV-1 protease complexed with PR/RT hepta-peptide | | Descriptor: | HIV-1 protease, PR/RT substrate peptide | | Authors: | Liu, Z, Wang, Y, Brunzelle, J, Kovari, I.A, Kovari, L.C. | | Deposit date: | 2010-09-14 | | Release date: | 2011-03-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Nine Crystal Structures Determine the Substrate Envelope of the MDR HIV-1 Protease.
Protein J., 30, 2011
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6FX5
 | | MITF dimerization mutant | | Descriptor: | Microphthalmia-associated transcription factor, SULFATE ION | | Authors: | Pogenberg, V, Milewski, M, Wilmanns, M. | | Deposit date: | 2018-03-08 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Mechanism of conditional partner selectivity in MITF/TFE family transcription factors with a conserved coiled coil stammer motif.
Nucleic Acids Res., 48, 2020
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3OUC
 | | MDR769 HIV-1 protease complexed with p2/NC hepta-peptide | | Descriptor: | MDR HIV-1 protease, p2/NC substrate peptide | | Authors: | Liu, Z, Wang, Y, Brunzelle, J, Kovari, I.A, Kovari, L.C. | | Deposit date: | 2010-09-14 | | Release date: | 2011-03-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Nine Crystal Structures Determine the Substrate Envelope of the MDR HIV-1 Protease.
Protein J., 30, 2011
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6GD2
 | | Structure of HuR RRM3 in complex with RNA | | Descriptor: | ELAV-like protein 1, RNA (5'-R(P*UP*UP*UP*AP*UP*UP*U)-3') | | Authors: | Pabis, M, Sattler, M. | | Deposit date: | 2018-04-21 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | HuR biological function involves RRM3-mediated dimerization and RNA binding by all three RRMs.
Nucleic Acids Res., 47, 2019
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6GD7
 | | Cytochrome c in complex with Sulfonato-calix[8]arene, H3 form with PEG | | Descriptor: | Cytochrome c iso-1, GLYCEROL, HEME C, ... | | Authors: | Rennie, M.L, Fox, G.C, Crowley, P.B. | | Deposit date: | 2018-04-23 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Auto-regulated Protein Assembly on a Supramolecular Scaffold.
Angew. Chem. Int. Ed. Engl., 57, 2018
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4D76
 | | Human FXIa in complex with small molecule inhibitors. | | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide, ... | | Authors: | Sandmark, J, Oster, L, Jacso, T, Ullah, V, Redzick, A, Borjesson, U, Olsson, T, Norberg, M, Akerud, T. | | Deposit date: | 2014-11-20 | | Release date: | 2016-01-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd).
To be Published
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3OY4
 | | Crystal Structure of HIV-1 L76V Protease in Complex with the Protease Inhibitor Darunavir. | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, HIV-1 PROTEASE, ... | | Authors: | Schiffer, C.A, Nalivaika, E.A, Bandaranayake, R.M. | | Deposit date: | 2010-09-22 | | Release date: | 2011-02-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Crystal Structure of HIV-1 L76V Protease in Complex with the Protease Inhibitor Darunavir.
To be Published
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4CPL
 | | Structure of the Neuraminidase from the B/Brisbane/60/2008 virus. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Vachieri, S.G, Collins, P.J, Escuret, V, Casalegno, J.S, Cattle, N, Ferraris, O, Sabatier, M, Frobert, E, Caro, V, Skehel, J.J, Gamblin, S.J, Valla, F, Valette, M, Ottmann, M, McCauley, J.W, Daniels, R.S, Lina, B. | | Deposit date: | 2014-02-07 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses.
J.Infect.Dis., 210, 2014
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3OZQ
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