7JWW
 
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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6YL4
 | | Soluble epoxide hydrolase in complex with 3-((R)-3-(1-hydroxyureido)but-1-yn-1-yl)-N-((S)-3-phenyl-3-(4-trifluoromethoxy)phenyl)propyl)benzamide | | Descriptor: | 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide, Bifunctional epoxide hydrolase 2 | | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | | Deposit date: | 2020-04-06 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Design, Synthesis, and Structure-Activity Relationship Studies of Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase.
J.Med.Chem., 63, 2020
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7O2P
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3756 | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Zrubek, K, Sandrone, G, Cukier, C.D, Stevenazzi, A. | | Deposit date: | 2021-03-31 | | Release date: | 2021-10-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Role of Fluorination in the Histone Deacetylase 6 (HDAC6) Selectivity of Benzohydroxamate-Based Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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6MVK
 | | HCV NS5B 1b N316 bound to Compound 18 | | Descriptor: | (4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid, HCV Polymerase | | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | | Deposit date: | 2018-10-26 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
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7OFZ
 | | Nontypeable Haemophillus influenzae SapA in complex with double stranded RNA | | Descriptor: | ABC-type transport system, periplasmic component, involved in antimicrobial peptide resistance, ... | | Authors: | Lukacik, P, Owen, C.D, Nettleship, J.E, Bird, L.E, Owens, R.J, Walsh, M.A. | | Deposit date: | 2021-05-05 | | Release date: | 2021-10-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif.
Plos One, 16, 2021
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3ILQ
 | | Structure of mCD1d with bound glycolipid BbGL-2c from Borrelia burgdorferi | | Descriptor: | (2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M. | | Deposit date: | 2009-08-07 | | Release date: | 2010-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Lipid binding orientation within CD1d affects recognition of Borrelia burgorferi antigens by NKT cells.
Proc.Natl.Acad.Sci.USA, 107, 2010
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7OFW
 | | Nontypeable Haemophillus influenzae SapA in complex with heme | | Descriptor: | ABC-type transport system, periplasmic component, involved in antimicrobial peptide resistance, ... | | Authors: | Lukacik, P, Owen, C.D, Nettleship, J.E, Bird, L.E, Owens, R.J, Walsh, M.A. | | Deposit date: | 2021-05-05 | | Release date: | 2021-10-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif.
Plos One, 16, 2021
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6UZP
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4WHR
 | | Anhydride reaction intermediate trapped in Protocatechuate 3,4-dioxygenase (pseudomonas putida) at pH 8.5 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-fluorobenzene-1,2-diol, 4-fluorooxepine-2,7-dione, ... | | Authors: | Knoot, C.J, Lipscomb, J.D. | | Deposit date: | 2014-09-23 | | Release date: | 2014-12-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structures of alkylperoxo and anhydride intermediates in an intradiol ring-cleaving dioxygenase.
Proc.Natl.Acad.Sci.USA, 112, 2015
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6SGE
 | | Crystal structure of Human RHOB-GTP in complex with nanobody B6 | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Nanobody B6, ... | | Authors: | Soulie, S, Gence, R, Cabantous, S, Lajoie-Mazenc, I, Favre, G, Pedelacq, J.D. | | Deposit date: | 2019-08-04 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A Targeted Protein Degradation Cell-Based Screening for Nanobodies Selective toward the Cellular RHOB GTP-Bound Conformation.
Cell Chem Biol, 26, 2019
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7QCF
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5CDP
 | | 2.45A structure of etoposide with S.aureus DNA gyrase and DNA | | Descriptor: | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit A, ... | | Authors: | Bax, B.D, Srikannathasan, V, Chan, P.F. | | Deposit date: | 2015-07-04 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin.
Nat Commun, 6, 2015
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6V66
 | | EGFR(T790M/V948R) in complex with LN2899 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Epidermal growth factor receptor, ... | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2019-12-04 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors.
J.Med.Chem., 63, 2020
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4WMD
 | | Crystal structure of catalytically inactive MERS-CoV 3CL protease (C148A) in spacegroup C2221 | | Descriptor: | DI(HYDROXYETHYL)ETHER, ORF1a, PENTAETHYLENE GLYCOL, ... | | Authors: | Lountos, G.T, Needle, D, Waugh, D.S. | | Deposit date: | 2014-10-08 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.585 Å) | | Cite: | Structures of the Middle East respiratory syndrome coronavirus 3C-like protease reveal insights into substrate specificity.
Acta Crystallogr.,Sect.D, 71, 2015
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6VB4
 | | HLA-B*15:02 complexed with a synthetic peptide | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Beta-2-microglobulin, ... | | Authors: | Schutte, R.J, Li, D, Andring, J, McKenna, R, Ostrov, D.A. | | Deposit date: | 2019-12-18 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.334 Å) | | Cite: | HLA-B*15:02 complexed with a synthetic peptide
To Be Published
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8P6H
 | | Bovine naive ultralong antibody AbBLV5B8* collected at 100K | | Descriptor: | Antibody BLV5B8* heavy chain, Antibody BLV5B8* light chain | | Authors: | Clarke, J.D, Douangamath, A, Mikolajek, H, Stuart, D.I, Owens, R.J. | | Deposit date: | 2023-05-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | The impact of chain-exchange on bovine ultralong immunoglobulins.
Acta Crystallographica Section F, 2023
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6N6I
 | | Human REXO2 bound to pGG | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, MALONATE ION, ... | | Authors: | Lormand, J.D, Sondermann, H. | | Deposit date: | 2018-11-26 | | Release date: | 2019-06-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.431 Å) | | Cite: | A dedicated diribonucleotidase resolves a key bottleneck for the terminal step of RNA degradation.
Elife, 8, 2019
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6MSH
 | | Cryo-EM structures and dynamics of substrate-engaged human 26S proteasome | | Descriptor: | 26S proteasome complex subunit SEM1, 26S proteasome non-ATPase regulatory subunit 1, 26S proteasome non-ATPase regulatory subunit 11, ... | | Authors: | Mao, Y.D. | | Deposit date: | 2018-10-16 | | Release date: | 2018-11-21 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Cryo-EM structures and dynamics of substrate-engaged human 26S proteasome.
Nature, 565, 2019
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8COD
 | | Crystal structure of S-adenosyl-L-homocysteine hydrolase from Mus musculus in complex with inosine | | Descriptor: | Adenosylhomocysteinase, INOSINE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Saleem-Batcha, R, Popadic, D, Koeppl, L.H, Andexer, J.N. | | Deposit date: | 2023-02-27 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from Mus musculus in complex with inosine
To Be Published
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6SNB
 | | Structure of Coxsackievirus A10 A-particle | | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3 | | Authors: | Zhao, Y, Zhou, D, Ni, T, Karia, D, Kotecha, A, Wang, X, Rao, Z, Jones, E.Y, Fry, E.E, Ren, J, Stuart, D.I. | | Deposit date: | 2019-08-23 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Hand-foot-and-mouth disease virus receptor KREMEN1 binds the canyon of Coxsackie Virus A10.
Nat Commun, 11, 2020
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3I6Z
 | | 3D Structure of Torpedo californica acetylcholinesterase complexed with N-saccharinohexyl-galanthamine | | 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-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1 ,2-benzisothiazol-3(2H)-one 1,1-dioxide, ... | | Authors: | Lamba, D, Bartolucci, C. | | Deposit date: | 2009-07-07 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Probing Torpedo californica acetylcholinesterase catalytic gorge with two novel bis-functional galanthamine derivatives.
J.Med.Chem., 53, 2010
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6SS0
 | | Structure of the arginase-2-inhibitory human antigen-binding fragment Fab C0021181 | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Fab C0021181 heavy chain (IgG1), ... | | Authors: | Burschowsky, D, Addyman, A, Fiedler, S, Groves, M, Haynes, S, Seewooruthun, C, Carr, M. | | Deposit date: | 2019-09-06 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and functional characterization of C0021158, a high-affinity monoclonal antibody that inhibits Arginase 2 function via a novel non-competitive mechanism of action.
Mabs, 12
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8A09
 | | A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(QgLaId)4 | | Descriptor: | A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(QgLaId)4, GLYCEROL | | Authors: | Martin, F.J.O, Rhys, G.G, Dawson, W.M, Woolfson, D.N. | | Deposit date: | 2022-05-27 | | Release date: | 2022-06-15 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
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6UZQ
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8P2T
 | | Bovine naive ultralong antibody AbD08* collected at 100K | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Antibody D08* heavy chain, Antibody D08* light chain, ... | | Authors: | Clarke, J.D, Douangamath, A, Mikolajek, H, Stuart, D.I, Owens, R.J. | | Deposit date: | 2023-05-16 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The impact of chain-exchange on bovine ultralong immunoglobulins.
Acta Crystallographica Section F, 2024
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