5S9O
 
 | | CRYSTAL STRUCTURE OF THE HUMAN BRD2 BD1 BROMODOMAIN IN COMPLEX WITH 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide, Bromodomain-containing protein 2 | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
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1YXV
 | | Crystal Structure of Kinase Pim1 in complex with 3,4-Dihydroxy-1-methylquinolin-2(1H)-one | | Descriptor: | 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Kumar, A, Mandiyan, V, Suzuki, Y, Zhang, C, Rice, J, Tsai, J, Artis, D.R, Ibrahim, P, Bremer, R. | | Deposit date: | 2005-02-22 | | Release date: | 2005-04-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of Proto-oncogene Kinase Pim1: A Target of Aberrant Somatic Hypermutations in Diffuse Large Cell Lymphoma.
J.Mol.Biol., 348, 2005
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1A4Q
 | | INFLUENZA VIRUS B/BEIJING/1/87 NEURAMINIDASE COMPLEXED WITH DIHYDROPYRAN-PHENETHYL-PROPYL-CARBOXAMIDE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Singh, O, Skarzynski, T, Wonacott, A.J. | | Deposit date: | 1998-01-30 | | Release date: | 1999-03-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B.
J.Med.Chem., 41, 1998
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2EU9
 | | Crystal Structure of CLK3 | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3 | | Authors: | Papagrigoriou, E, Rellos, P, Das, S, Ugochukwu, E, Turnbull, A, von Delft, F, Bunkoczi, G, Sobott, F, Bullock, A, Fedorov, O, Gileadi, C, Savitsky, P, Edwards, A, Aerrowsmith, C, Weigelt, J, Sundstrom, M, Knapp, S. | | Deposit date: | 2005-10-28 | | Release date: | 2005-11-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Kinase domain insertions define distinct roles of CLK kinases in SR protein phosphorylation.
Structure, 17, 2009
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2F76
 | | Solution structure of the M-PMV wild type matrix protein (p10) | | Descriptor: | Core protein p10 | | Authors: | Vlach, J, Lipov, J, Veverka, V, Lang, J, Srb, P, Rumlova, M, Hunter, E, Ruml, T, Hrabal, R. | | Deposit date: | 2005-11-30 | | Release date: | 2006-12-05 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | D-retrovirus morphogenetic switch driven by the targeting signal accessibility to Tctex-1 of dynein.
Proc.Natl.Acad.Sci.USA, 105, 2008
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3FVH
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7B93
 | | Cryo-EM structure of mitochondrial complex I from Mus musculus inhibited by IACS-2858 at 3.0 A | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[3-[4-(trifluoromethyloxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one, ... | | Authors: | Chung, I, Hirst, J. | | Deposit date: | 2020-12-14 | | Release date: | 2021-05-26 | | Last modified: | 2025-04-09 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | Cork-in-bottle mechanism of inhibitor binding to mammalian complex I.
Sci Adv, 7, 2021
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1A12
 | | REGULATOR OF CHROMOSOME CONDENSATION (RCC1) OF HUMAN | | Descriptor: | REGULATOR OF CHROMOSOME CONDENSATION 1 | | Authors: | Renault, L, Nassar, N, Vetter, I, Becker, J, Roth, M, Wittinghofer, A. | | Deposit date: | 1997-12-19 | | Release date: | 1999-01-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The 1.7 A crystal structure of the regulator of chromosome condensation (RCC1) reveals a seven-bladed propeller.
Nature, 392, 1998
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3G00
 | | Mth0212 in complex with a 9bp blunt end dsDNA at 1.7 Angstrom | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5'-D(*CP*GP*TP*AP*TP*TP*AP*CP*G)-3', 5'-D(*CP*GP*TP*AP*UP*TP*AP*CP*G)-3', ... | | Authors: | Lakomek, K, Dickmanns, A, Ficner, R. | | Deposit date: | 2009-01-27 | | Release date: | 2010-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal Structure Analysis of DNA Uridine Endonuclease Mth212 Bound to DNA
J.Mol.Biol., 399, 2010
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7FQK
 | | Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ehler, A, Benz, J, Bartels, B, Rudolph, M.G. | | Deposit date: | 2022-10-05 | | Release date: | 2023-10-11 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal Structure of a human Legumain complex
To be published
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7KM5
 | | Crystal structure of SARS-CoV-2 RBD complexed with Nanosota-1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Spike protein S1, ... | | Authors: | Ye, G, Shi, K, Aihara, H, Li, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | The development of Nanosota - 1 as anti-SARS-CoV-2 nanobody drug candidates.
Elife, 10, 2021
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2OJN
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3USR
 | | Structure of Y194F glycogenin mutant truncated at residue 270 | | Descriptor: | CHLORIDE ION, GLYCEROL, Glycogenin-1 | | Authors: | Issoglio, F.M, Carrizo, M.E, Romero, J.M, Curtino, J.A. | | Deposit date: | 2011-11-23 | | Release date: | 2011-12-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mechanisms of monomeric and dimeric glycogenin autoglucosylation.
J.Biol.Chem., 287, 2012
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7JUO
 | | CBP bromodomain complexed with YF2-23 | | Descriptor: | CREB-binding protein, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide | | Authors: | Ratia, K.M, Xiong, R, Principe, D, Li, Y, Huang, F, Rana, A, Thatcher, G. | | Deposit date: | 2020-08-20 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | XP-524 is a dual-BET/EP300 inhibitor that represses oncogenic KRAS and potentiates immune checkpoint inhibition in pancreatic cancer.
Proc.Natl.Acad.Sci.USA, 119, 2022
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3BJM
 | | Crystal structure of human DPP-IV in complex with (1S,3S, 5S)-2-[(2S)-2-AMINO-2-(3-HYDROXYTRICYCLO[3.3.1.13,7]DEC-1- YL)ACETYL]-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (CAS), (1S,3S,5S)-2-((2S)-2-AMINO-2-(3-HYDROXYADAMANTAN-1- YL)ACETYL)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (IUPAC), OR BMS-477118 | | Descriptor: | (2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxidanyl-1-ad amantyl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | | Authors: | Klei, H.E. | | Deposit date: | 2007-12-04 | | Release date: | 2008-04-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Involvement of DPP-IV catalytic residues in enzyme-saxagliptin complex formation.
Protein Sci., 17, 2008
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1HPK
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7G3Z
 | | Crystal Structure of rat Autotaxin in complex with 3-(2-fluoro-4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-(5-propyltetrazol-1-yl)benzamide, i.e. SMILES C(c1ncc(nc1)C)NC(=O)c1cc(cc(N2C(=NN=N2)CCC)c1)c1ccc(cc1F)C with IC50=0.771863 microM | | Descriptor: | (1P,5P)-2'-fluoro-4'-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-(5-propyl-1H-tetrazol-1-yl)[1,1'-biphenyl]-3-carboxamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Hu, L, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G42
 | | Crystal Structure of rat Autotaxin in complex with 4-[[6-chloro-2-[3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzonitrile, i.e. SMILES C12=C(CN(CC1)C(=O)CCC1=CN=CN1)N(c1c2cc(cc1)Cl)Cc1ccc(cc1)C#N with IC50=1.37998 microM | | Descriptor: | 4-({6-chloro-2-[3-(1H-imidazol-5-yl)propanoyl]-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indol-9-yl}methyl)benzonitrile, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Masubuchi, K, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G5N
 | | Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2R,6S,7S)-9-(4-methoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone, i.e. SMILES N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)c1ccc2c(c1)N=NN2)C(=O)c1cc(c2c(c1)cccc2)OC with IC50=0.0878229 microM | | Descriptor: | ACETATE ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G5L
 | | Crystal Structure of rat Autotaxin in complex with rac-(3aR,8aS)-6-[rac-(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-N-(1H-triazol-5-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide, i.e. SMILES c1c(ccc(c1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1)CN(C2)C(=O)NCC1=CN=NN1)OC(F)(F)F with IC50=0.493964 microM | | Descriptor: | (3aR,8aS)-N-[(1H-1,2,3-triazol-5-yl)methyl]-6-{(2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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3SEC
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7G49
 | | Crystal Structure of rat Autotaxin in complex with 8-(2-fluorophenyl)-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one | | Descriptor: | (4M,8P)-8-(2-fluorophenyl)-4-[(3P)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-dihydro-2H-1,5-benzodiazepin-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Goetschi, E, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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3FYU
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7G4P
 | | Crystal Structure of rat Autotaxin in complex with rac-(E)-1-[rac-(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, i.e. SMILES N1(CC[C@@H]2[C@H](CC1)CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)/C=C/c1ccc(cc1)OC(F)(F)F with IC50=0.00155284 microM | | Descriptor: | (2E)-1-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G5Q
 | | Crystal Structure of rat Autotaxin in complex with (3S)-3-[[2-[2-methoxy-6-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]acetyl]amino]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide, i.e. SMILES c1cc(cc(c1)C(F)(F)F)[C@H](CC(=O)NC)NC(=O)COc1c(cccc1CN(CC1=NC(=CS1)C)C)OC with IC50=0.814833 microM | | Descriptor: | (3R)-3-{2-[2-methoxy-6-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]acetamido}-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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