3SFE
 
 | | crystal structure of porcine mitochondrial respiratory complex II bound with oxaloacetate and thiabendazole | | Descriptor: | 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ... | | Authors: | Zhou, Q.J, Zhai, Y.J, Liu, M, Sun, F. | | Deposit date: | 2011-06-13 | | Release date: | 2011-09-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Thiabendazole inhibits ubiquinone reduction activity of mitochondrial respiratory complex II via a water molecule mediated binding feature.
Protein Cell, 2, 2011
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3G5U
 | | Structure of P-glycoprotein Reveals a Molecular Basis for Poly-Specific Drug Binding | | Descriptor: | MERCURY (II) ION, Multidrug resistance protein 1a | | Authors: | Aller, S.G, Yu, J, Ward, A, Weng, Y, Chittaboina, S, Zhuo, R, Harrell, P.M, Trinh, Y.T, Zhang, Q, Urbatsch, I.L, Chang, G. | | Deposit date: | 2009-02-05 | | Release date: | 2009-03-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Structure of P-glycoprotein reveals a molecular basis for poly-specific drug binding.
Science, 323, 2009
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3QQU
 | | Cocrystal structure of unphosphorylated igf with pyrimidine 8 | | Descriptor: | Insulin-like growth factor 1 receptor, N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine | | Authors: | Huang, X. | | Deposit date: | 2011-02-16 | | Release date: | 2011-04-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of 2,4-bis-arylamino-1,3-pyrimidines as insulin-like growth factor-1 receptor (IGF-1R) inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3QVD
 | | Exposure of rubrerythrin from Pyrococcus furiosus to peroxide, fifteen second time point. | | Descriptor: | FE (II) ION, FE (III) ION, HYDROGEN PEROXIDE, ... | | Authors: | Dillard, B.D, Demick, J.M, Adams, M.W.W, Lanzilotta, W.N. | | Deposit date: | 2011-02-25 | | Release date: | 2011-06-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A cryo-crystallographic time course for peroxide reduction by rubrerythrin from Pyrococcus furiosus.
J.Biol.Inorg.Chem., 16, 2011
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6TZ3
 | | Crystal Structure of Human Synaptotagmin 1 C2B without Ca2+ | | Descriptor: | SULFATE ION, Synaptotagmin-1 | | Authors: | Dominguez, M.J, Karmakar, S, Meyer, A.G, Sutton, R.B. | | Deposit date: | 2019-08-09 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Molecular Basis for Synaptotagmin-1-Associated Neurodevelopmental Disorder.
Neuron, 107, 2020
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6TZ9
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3GBZ
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6HKI
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2XKS
 | | Prion-like conversion during amyloid formation at atomic resolution | | Descriptor: | BETA-2-MICROGLOBULIN | | Authors: | Eichner, T, Kalverda, A.P, Thompson, G.S, Radford, S.E, Homans, S.W. | | Deposit date: | 2010-07-12 | | Release date: | 2011-02-16 | | Last modified: | 2020-01-15 | | Method: | SOLUTION NMR | | Cite: | Conformational Conversion During Amyloid Formation at Atomic Resolution.
Mol.Cell, 41, 2011
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6U41
 | | 1.7 angstrom structure of a pathogenic human Syt 1 C2B (D304G) | | Descriptor: | SULFATE ION, Synaptotagmin-1 | | Authors: | Dominguez, M.J, Bradberry, M.M, Chapman, E.R, Sutton, R.B. | | Deposit date: | 2019-08-22 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular Basis for Synaptotagmin-1-Associated Neurodevelopmental Disorder.
Neuron, 107, 2020
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6I6R
 | | New Irreversible a-l-Iduronidase Inhibitors and Activity-Based Probes | | Descriptor: | (1~{R},2~{R},3~{R},4~{S},6~{S})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-L-iduronidase, ... | | Authors: | Gloster, T.M, McMahon, S.A, Oehler, V. | | Deposit date: | 2018-11-15 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | New Irreversible alpha-l-Iduronidase Inhibitors and Activity-Based Probes.
Chemistry, 24, 2018
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2XEI
 | | Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P2 | | 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: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | | Deposit date: | 2010-05-14 | | Release date: | 2010-09-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules.
J.Am.Chem.Soc., 132, 2010
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3DYS
 | | human phosphodiestrase-5'GMP complex (EP), produced by soaking with 20mM cGMP+20 mM MnCl2+20 mM MgCl2 for 2 hours, and flash-cooled to liquid nitrogen temperature when substrate was still abudant. | | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, FORMIC ACID, GUANOSINE-5'-MONOPHOSPHATE, ... | | Authors: | Liu, S, Mansour, M.N, Dillman, K, Perez, J, Danley, D, Menniti, F. | | Deposit date: | 2008-07-28 | | Release date: | 2008-09-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for the catalytic mechanism of human phosphodiesterase 9.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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6U95
 | | Adeno-associated virus strain AAVhu.37 capsid icosahedral structure | | Descriptor: | Capsid protein VP1 | | Authors: | Kaelber, J.T, Yost, S.A, Firlar, E, Mercer, A.C. | | Deposit date: | 2019-09-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.56 Å) | | Cite: | Structure of the AAVhu.37 capsid by cryoelectron microscopy.
Acta Crystallogr.,Sect.F, 76, 2020
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6U25
 | | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST | | Descriptor: | GLYCEROL, NUCLEAR RECEPTOR COACTIVATOR 1 CHIMERA, trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | | Authors: | Sack, J. | | Deposit date: | 2019-08-19 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Rationally Designed, Conformationally Constrained Inverse Agonists of ROR gamma t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy.
J.Med.Chem., 62, 2019
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6TZ4
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2XEG
 | | Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P4 | | 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: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | | Deposit date: | 2010-05-14 | | Release date: | 2010-09-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules.
J.Am.Chem.Soc., 132, 2010
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6U4J
 | | Crystal structure of IDH1 R132H mutant in complex with FT-2102 | | Descriptor: | 5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile, CHLORIDE ION, CITRATE ANION, ... | | Authors: | Toms, A.V, Lin, J. | | Deposit date: | 2019-08-25 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure-Based Design and Identification of FT-2102 (Olutasidenib), a Potent Mutant-Selective IDH1 Inhibitor.
J.Med.Chem., 63, 2020
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6IU9
 | | Crystal structure of cytoplasmic metal binding domain with iron ions | | Descriptor: | FE (II) ION, VIT1, ZINC ION | | Authors: | Kato, T, Nishizawa, T, Yamashita, K, Kumazaki, K, Ishitani, R, Nureki, O. | | Deposit date: | 2018-11-27 | | Release date: | 2019-02-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of plant vacuolar iron transporter VIT1.
Nat Plants, 5, 2019
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6U4U
 | | 1.3 A structure of a pathogenic human Syt 1 C2B (I368T) | | Descriptor: | SULFATE ION, Synaptotagmin-1 | | Authors: | Dominguez, M.J, Bradberry, M.M, Chapman, E.R, Sutton, R.B. | | Deposit date: | 2019-08-26 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Molecular Basis for Synaptotagmin-1-Associated Neurodevelopmental Disorder.
Neuron, 107, 2020
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2XEJ
 | | Human glutamate carboxypeptidase II in complex with ARM-M4, urea- based inhibitor | | 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: | Zhang, A.X, Murelli, R, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | | Deposit date: | 2010-05-14 | | Release date: | 2010-09-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules.
J.Am.Chem.Soc., 132, 2010
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6IF5
 | | Crystal structure of monkey TLR7 in complex with 2',3'-cGMP (Guanosine 2',3'-cyclic phosphate) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GUANOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE, ... | | Authors: | Zhang, Z, Ohto, U, Shimizu, T. | | Deposit date: | 2018-09-18 | | Release date: | 2019-01-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Analyses of Toll-like Receptor 7 Reveal Detailed RNA Sequence Specificity and Recognition Mechanism of Agonistic Ligands.
Cell Rep, 25, 2018
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3DU1
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3DU8
 | | Crystal structure of GSK-3 beta in complex with NMS-869553A | | Descriptor: | (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Glycogen synthase kinase-3 beta | | Authors: | Bossi, R.T. | | Deposit date: | 2008-07-17 | | Release date: | 2009-03-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery.
J.Med.Chem., 52, 2009
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6UD2
 | | co-crystal structure of compound 1 bound to human Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-18 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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