5HHW
 
 | | Crystal structure of insulin receptor kinase domain in complex with cis-(R)-7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-((tetrahydro-2H-pyran-2-yl)methoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine. | | Descriptor: | 1,2-ETHANEDIOL, 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine, Insulin receptor | | Authors: | Scheufler, C, Izaac, A, Stauffer, F. | | Deposit date: | 2016-01-11 | | Release date: | 2016-04-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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6H1L
 | | Structure of the BM3 heme domain in complex with tioconazole | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, Bifunctional cytochrome P450/NADPH--P450 reductase, ... | | Authors: | Jeffreys, L.N, Munro, A.W.M, Leys, D. | | Deposit date: | 2018-07-12 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.968 Å) | | Cite: | Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Sci Rep, 9, 2019
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8F0S
 | | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the hybrid inhibitor GNE-9296 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | | Deposit date: | 2022-11-03 | | Release date: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors.
Elife, 12, 2023
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5N0F
 | | The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManSIFG | | Descriptor: | Alpha-1,6-mannanase, [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannopyranoside | | Authors: | Jin, Y, Williams, S, Davies, G. | | Deposit date: | 2017-02-02 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-alpha-mannanase inhibitor.
Chem. Commun. (Camb.), 53, 2017
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5XUI
 | | Crystal structure of PDE10A in complex with 2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)et hyl]pyrazolo[1,5-a]pyrimidin-7-ol | | Descriptor: | 2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol, MAGNESIUM ION, ZINC ION, ... | | Authors: | Amano, Y, Honbou, K. | | Deposit date: | 2017-06-23 | | Release date: | 2018-03-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Fragment-Based Discovery of Pyrimido[1,2-b]indazole PDE10A Inhibitors.
Chem. Pharm. Bull., 66, 2018
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6OJ1
 | | Crystal Structure of Aspergillus fumigatus Ega3 | | 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: | Bamford, N.C, Subramanian, A.S, Millan, C, Uson, I, Howell, P.L. | | Deposit date: | 2019-04-10 | | Release date: | 2019-08-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Ega3 from the fungal pathogenAspergillus fumigatusis an endo-alpha-1,4-galactosaminidase that disrupts microbial biofilms.
J.Biol.Chem., 294, 2019
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6X5B
 | | Symmetric model of CD4- and 17-bound B41 HIV-1 Env SOSIP in complex with small molecule GO52 | | Descriptor: | 17b Fab heavy chain, 17b Fab light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ozorowski, G, Torres, J.L, Ward, A.B. | | Deposit date: | 2020-05-25 | | Release date: | 2020-10-21 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | A Strain-Specific Inhibitor of Receptor-Bound HIV-1 Targets a Pocket near the Fusion Peptide.
Cell Rep, 33, 2020
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3LM2
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6QYK
 | | Structure of MBP-Mcl-1 in complex with compound 7a | | Descriptor: | (2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | | Deposit date: | 2019-03-09 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
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5NPQ
 | | Human N-myristoyltransferase 1 (MNT1) with Myristoyl-CoA analogue X10 bound | | Descriptor: | GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, MAGNESIUM ION, ... | | Authors: | Shen, M, Perez-Dorado, I, Fedoryshchak, R, Tate, E.W. | | Deposit date: | 2017-04-18 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.372 Å) | | Cite: | Human N-myristoyltransferase 1 (MNT1) with Myristoyl-CoA analogue X10 bound.
To be published
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6QYO
 | | Structure of MBP-Mcl-1 in complex with compound 18a | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | | Deposit date: | 2019-03-09 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
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8SP7
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7S0W
 | | Crystal structure of the T337M variant of human PGM-1 | | Descriptor: | COBALT (II) ION, GLYCEROL, Phosphoglucomutase-1, ... | | Authors: | Stiers, K.M, Beamer, L.J. | | Deposit date: | 2021-08-31 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Effects of the T337M and G391V disease-related variants on human phosphoglucomutase 1: structural disruptions large and small.
Acta Crystallogr.,Sect.F, 78, 2022
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7RDW
 | | Crystal Structure of FH1 Fab bound to HXb2 HIV-1 gp120 core | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, AMMONIUM ION, ... | | Authors: | Weidle, C, Pancera, M. | | Deposit date: | 2021-07-12 | | Release date: | 2022-05-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.55 Å) | | Cite: | Characterization of a vaccine-elicited human antibody with sequence homology to VRC01-class antibodies that binds the C1C2 gp120 domain.
Sci Adv, 8, 2022
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7S15
 | | GLP-1 receptor bound with Pfizer small molecule agonist | | Descriptor: | 2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid, Glucagon-like peptide 1 receptor | | Authors: | Liu, Y, Dias, J.M, Han, S. | | Deposit date: | 2021-09-01 | | Release date: | 2022-06-08 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | A Small-Molecule Oral Agonist of the Human Glucagon-like Peptide-1 Receptor.
J.Med.Chem., 65, 2022
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5KRE
 | | Covalent inhibitor of LYPLAL1 | | Descriptor: | (2~{R})-2-phenylpiperidine-1-carbaldehyde, Lysophospholipase-like protein 1, NITRATE ION | | Authors: | Pandit, J. | | Deposit date: | 2016-07-07 | | Release date: | 2016-07-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a Selective Covalent Inhibitor of Lysophospholipase-like 1 (LYPLAL1) as a Tool to Evaluate the Role of this Serine Hydrolase in Metabolism.
Acs Chem.Biol., 11, 2016
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8P1C
 | | Lysozyme structure solved from serial crystallography data collected at 1 kHz with JUNGFRAU detector at MAXIV | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Nan, J, Leonarski, F, Furrer, A, Dworkowski, F. | | Deposit date: | 2023-05-11 | | Release date: | 2023-10-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source.
Iucrj, 10, 2023
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8G3Y
 | | MBP-Mcl1 in complex with ligand 34 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Miller, B.R, Shaffer, P. | | Deposit date: | 2023-02-08 | | Release date: | 2023-05-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
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8G3X
 | | MBP-Mcl1 in complex with ligand 32 | | Descriptor: | 1,2-ETHANEDIOL, Maltodextrin-binding protein, Induced myeloid leukemia cell differentiation protein Mcl-1 chimera, ... | | Authors: | Miller, B.R, Shaffer, P. | | Deposit date: | 2023-02-08 | | Release date: | 2023-05-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
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6WFJ
 | | Crystal structures of human E-NPP 1: apo | | 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: | Peat, T.S, Dennis, M, Newman, J. | | Deposit date: | 2020-04-03 | | Release date: | 2020-09-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of human ENPP1 in apo and bound forms.
Acta Crystallogr D Struct Biol, 76, 2020
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7BJD
 | | Crystal structure of CHK1-10pt-mutant complex with compound 3 | | Descriptor: | 2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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5XXH
 | | Crystal Structure Analysis of the CBP | | Descriptor: | (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, CREB-binding protein, ... | | Authors: | Xiang, Q, Zhang, Y, Wang, C, Song, M. | | Deposit date: | 2017-07-04 | | Release date: | 2018-06-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and optimization of 1-(1H-indol-1-yl)ethanone derivatives as CBP/EP300 bromodomain inhibitors for the treatment of castration-resistant prostate cancer.
Eur J Med Chem, 147, 2018
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5LQJ
 | | Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole | | Descriptor: | 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole, CHLORIDE ION, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-08-17 | | Release date: | 2016-09-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
To be published
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5J7F
 | | Structure of MDM2 with low molecular weight inhibitor with aliphatic linker. | | Descriptor: | 4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Twarda-Clapa, A, Kubica, K, Guzik, K, Dubin, G, Holak, T.A. | | Deposit date: | 2016-04-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4,5-Trisubstituted Imidazole-Based p53-MDM2/MDMX Antagonists with Aliphatic Linkers for Conjugation with Biological Carriers.
J. Med. Chem., 60, 2017
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5JRS
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