6Q5N
 
 | | Crystal structure of a CC-Hex mutant that forms a parallel six-helix coiled coil CC-Hex*-L24Nle | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, CC-Hex*-L24Nle, GLYCEROL | | Authors: | Wood, C.W, Beesley, J.L, Rhys, G.G, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2018-12-09 | | Release date: | 2019-05-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles.
J.Am.Chem.Soc., 141, 2019
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6DZ0
 | | Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((pent-4-yn-1-ylthio)methyl)pyrrolidin-3-ol | | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(pent-4-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | | Deposit date: | 2018-07-02 | | Release date: | 2019-03-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase.
J. Med. Chem., 62, 2019
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9CT8
 | | Tricomplex of Compound 2, KRAS G12D, and CypA | | Descriptor: | (2R)-2-amino-N-(2-{[(1R)-1-cyclopentyl-2-{[(1M,8S,10S,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-2-oxoethyl](methyl)amino}-2-oxoethyl)-N-methylpropanamide (non-preferred name), CHLORIDE ION, Isoform 2B of GTPase KRas, ... | | Authors: | Zhang, D, Bar Ziv, T, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-07-24 | | Release date: | 2025-07-23 | | Last modified: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | A neomorphic protein interface catalyzes covalent inhibition of RAS G12D aspartic acid in tumors.
Science, 389, 2025
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4OKS
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5CAQ
 | | EGFR kinase domain mutant "TMLR" with compound 33 | | Descriptor: | Epidermal growth factor receptor, N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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8RAL
 | | CL3E peptide bound to the I-Ab murine MHC class II receptor | | Descriptor: | 1,2-ETHANEDIOL, CL3E peptide, H-2 class II histocompatibility antigen, ... | | Authors: | Erausquin, E, Urdiciain, A, Serra, P, Santamaria, P, Lopez-Sagaseta, J. | | Deposit date: | 2023-12-01 | | Release date: | 2024-11-06 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | CL3E peptide bound to the I-Ab murine MHC class II receptor
To be published
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6GL5
 | | Crystal Structure of dimethylated RSL - sulfonatocalix[4]arene complex | | Descriptor: | 1,2-ETHANEDIOL, 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Guagnini, F, Rennie, M.L, Crowley, P.B. | | Deposit date: | 2018-05-23 | | Release date: | 2019-06-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Protein Crystallization via Sulfonatocalix[4]arene Dimethylammonium Complexation
To Be Published
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6DYU
 | | Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((prop-2-yn-1-ylthio)methyl)pyrrolidin-3-ol | | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol, 1,2-ETHANEDIOL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase, ... | | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | | Deposit date: | 2018-07-02 | | Release date: | 2019-03-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase.
J. Med. Chem., 62, 2019
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4IYI
 | | The crystal structure of a secreted protein EsxB (wild-type, C-term. His-tagged) from Bacillus anthracis str. Sterne | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, SULFATE ION, ... | | Authors: | Fan, Y, Tan, K, Chhor, G, Jedrzejczak, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2013-01-28 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.083 Å) | | Cite: | The crystal structure of a secreted protein EsxB (wild-type, C-term. His-tagged) from Bacillus anthracis str. Sterne
To be Published
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9CTA
 | | Tricomplex of RMC-9945, KRAS G12D, and CypA | | Descriptor: | (2R)-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name), Isoform 2B of GTPase KRas, MAGNESIUM ION, ... | | Authors: | Zhang, D, Saldajeno-Concar, M, Tomlinson, A.C.A, Yano, J.K, Knox, J.E. | | Deposit date: | 2024-07-24 | | Release date: | 2025-07-23 | | Last modified: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | A neomorphic protein interface catalyzes covalent inhibition of RAS G12D aspartic acid in tumors.
Science, 389, 2025
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2ZJU
 | | Crystal Structure of Lymnaea stagnalis Acetylcholine Binding Protein (Ls-AChBP) Complexed with Imidacloprid | | Descriptor: | (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine, Acetylcholine-binding protein | | Authors: | Okajima, T, Ihara, M, Yamashita, A, Oda, T, Morimoto, T, Matsuda, K. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Crystal structures of Lymnaea stagnalis AChBP in complex with neonicotinoid insecticides imidacloprid and clothianidin
Invert.Neurosci., 8, 2008
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7IA9
 | | Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029890-001 | | Descriptor: | 3-amino-N-(2,3-dihydro-1H-isoindol-5-yl)-1,2-benzoxazole-4-carboxamide, DIMETHYL SULFOXIDE, Serine protease NS3, ... | | Authors: | Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Lee, A, Kenton, N, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F. | | Deposit date: | 2025-04-10 | | Release date: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (2.252 Å) | | Cite: | Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium
To Be Published
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5ZWI
 | | Interaction between Vitamin D receptor (VDR) and a ligand having a dienone group | | Descriptor: | (2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one, 13-meric peptide from DRIP205 NR2 BOX peptide, Vitamin D3 receptor | | Authors: | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | | Deposit date: | 2018-05-15 | | Release date: | 2018-07-18 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands
J. Med. Chem., 61, 2018
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2W3L
 | | Crystal Structure of Chimaeric Bcl2-xL and Phenyl Tetrahydroisoquinoline Amide Complex | | Descriptor: | 1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide, APOPTOSIS REGULATOR BCL-2 | | Authors: | Porter, J, Payne, A, de Candole, B, Ford, D, Hutchinson, B, Trevitt, G, Turner, J, Edwards, C, Watkins, C, Whitcombe, I, Davis, J, Stubberfield, C, Fisher, M, Lamers, M. | | Deposit date: | 2008-11-13 | | Release date: | 2008-12-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Tetrahydroisoquinoline Amide Substituted Phenyl Pyrazoles as Selective Bcl-2 Inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3E7C
 | | Glucocorticoid Receptor LBD bound to GSK866 | | Descriptor: | 5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide, GLYCEROL, Glucocorticoid receptor, ... | | Authors: | Madauss, K.P, Williams, S.P, Mclay, I, Stewart, E.L, Bledsoe, R.K. | | Deposit date: | 2008-08-18 | | Release date: | 2008-11-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The first X-ray crystal structure of the glucocorticoid receptor bound to a non-steroidal agonist.
Bioorg.Med.Chem.Lett., 18, 2008
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6Q0A
 | | Crystal structure of MurA from Clostridium difficile, mutation C116D, n the presence of UDP-N-acetylmuramic acid | | Descriptor: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid, 1,2-ETHANEDIOL, UDP-N-acetylglucosamine 1-carboxyvinyltransferase | | Authors: | Dopkins, B.J, Call, C.J, Thoden, J.B, Holden, H.M. | | Deposit date: | 2019-08-01 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of MurA from Clostridium difficile, mutation C116D, n the presence of UDP-N-acetylmuramic acid
To Be Published
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8A10
 | | Crystal Structure of human Brachyury G177D variant in complex with Molpolrt-020-049-143 | | Descriptor: | 5-[[(3S)-1-(2-chlorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-2-methyl-benzamide, T-box transcription factor T | | Authors: | Newman, J.A, Gavard, A, Aitkenhead, H, Imprachim, N, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Bountra, C, Gileadi, O. | | Deposit date: | 2022-05-30 | | Release date: | 2022-07-13 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structural insights into human brachyury DNA recognition and discovery of progressible binders for cancer therapy.
Nat Commun, 16, 2025
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6K9G
 | | Human LXR-beta in complex with an agonist | | Descriptor: | Oxysterols receptor LXR-beta, ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | | Authors: | Zhang, Z, Zhou, H. | | Deposit date: | 2019-06-15 | | Release date: | 2020-04-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of new LXR beta agonists as glioblastoma inhibitors.
Eur.J.Med.Chem., 194, 2020
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7BU0
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7BYL
 | | Cryo-EM structure of human KCNQ4 | | Descriptor: | Calmodulin-3, Green fluorescent protein,Potassium voltage-gated channel subfamily KQT member 4, POTASSIUM ION, ... | | Authors: | Shen, H, Li, T, Yue, Z. | | Deposit date: | 2020-04-23 | | Release date: | 2020-12-02 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structural Basis for the Modulation of Human KCNQ4 by Small-Molecule Drugs.
Mol.Cell, 81, 2021
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6TCY
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6T7G
 | | Bacteroides salyersiae GH164 beta-mannosidase in complex with mannoimidazole | | Descriptor: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Armstrong, Z, Davies, G. | | Deposit date: | 2019-10-21 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and function ofBs164 beta-mannosidase fromBacteroides salyersiaethe founding member of glycoside hydrolase family GH164.
J.Biol.Chem., 295, 2020
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5H14
 | | EED in complex with an allosteric PRC2 inhibitor EED666 | | Descriptor: | 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline, GLYCEROL, Histone-lysine N-methyltransferase EZH2, ... | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-10-08 | | Release date: | 2017-01-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
PLoS ONE, 12, 2017
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5JR2
 | | Crystal structure of the EphA4 LBD in complex with APYd3 peptide inhibitor | | Descriptor: | APYd3 peptide, Ephrin type-A receptor 4, GLYCEROL, ... | | Authors: | Lechtenberg, B.C, Olson, E.J, Pasquale, E.B, Dawson, P.E, Riedl, S.J. | | Deposit date: | 2016-05-05 | | Release date: | 2016-07-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Modifications of a Nanomolar Cyclic Peptide Antagonist for the EphA4 Receptor To Achieve High Plasma Stability.
Acs Med.Chem.Lett., 7, 2016
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3HBX
 | | Crystal structure of GAD1 from Arabidopsis thaliana | | Descriptor: | Glutamate decarboxylase 1 | | Authors: | Gut, H, Dominici, P, Pilati, S, Gruetter, M.G, Capitani, G. | | Deposit date: | 2009-05-05 | | Release date: | 2009-07-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.672 Å) | | Cite: | A common structural basis for pH- and calmodulin-mediated regulation in plant glutamate decarboxylase.
J.Mol.Biol., 392, 2009
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