7X8F
 
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7X88
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5VKC
 | | Crystal structure of MCL-1 in complex with a BIM competitive inhibitor | | Descriptor: | 7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, ZINC ION | | Authors: | Judge, R.A, Souers, A.J. | | Deposit date: | 2017-04-21 | | Release date: | 2017-05-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
J. Med. Chem., 58, 2015
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4NXB
 | | Crystal structure of iLOV-I486(2LT) at pH 7.0 | | Descriptor: | FLAVIN MONONUCLEOTIDE, Phototropin-2 | | Authors: | Wang, J, Li, J, Liu, X. | | Deposit date: | 2013-12-09 | | Release date: | 2014-09-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.561 Å) | | Cite: | Significant expansion of fluorescent protein sensing ability through the genetic incorporation of superior photo-induced electron-transfer quenchers.
J.Am.Chem.Soc., 136, 2014
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6WJ5
 | | Structure of human TRPA1 in complex with inhibitor GDC-0334 | | Descriptor: | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide, Transient receptor potential cation channel subfamily A member 1 | | Authors: | Rohou, A, Rouge, L, Arthur, C.P, Volgraf, M, Chen, H. | | Deposit date: | 2020-04-11 | | Release date: | 2021-02-17 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | A TRPA1 inhibitor suppresses neurogenic inflammation and airway contraction for asthma treatment.
J.Exp.Med., 218, 2021
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6XF6
 | | Cryo-EM structure of a biotinylated SARS-CoV-2 spike probe in the prefusion state (1 RBD up) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Cerutti, G, Gorman, J, Kwong, P.D, Shapiro, L. | | Deposit date: | 2020-06-15 | | Release date: | 2020-09-02 | | Last modified: | 2020-12-02 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structure-Based Design with Tag-Based Purification and In-Process Biotinylation Enable Streamlined Development of SARS-CoV-2 Spike Molecular Probes.
SSRN, 2020
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6XF5
 | | Cryo-EM structure of a biotinylated SARS-CoV-2 spike probe in the prefusion state (RBDs down) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Cerutti, G, Gorman, J, Kwong, P.D, Shapiro, L. | | Deposit date: | 2020-06-15 | | Release date: | 2020-09-02 | | Last modified: | 2020-12-02 | | Method: | ELECTRON MICROSCOPY (3.45 Å) | | Cite: | Structure-Based Design with Tag-Based Purification and In-Process Biotinylation Enable Streamlined Development of SARS-CoV-2 Spike Molecular Probes.
SSRN, 2020
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4WD5
 | | Crystal structure of EGFR 696-1022 T790M in complex with QL-X138 | | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide | | Authors: | Yun, C.H, Eck, M.J. | | Deposit date: | 2014-09-07 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal structure of EGFR 696-1022 T790M in complex with QL-X138
To Be Published
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3L59
 | | Structure of BACE Bound to SCH710413 | | Descriptor: | (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3KMC
 | | Crystal structure of catalytic domain of TACE with tartrate-based inhibitor | | Descriptor: | (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, TNF-alpha-converting enzyme, ... | | Authors: | Orth, P. | | Deposit date: | 2009-11-10 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2009
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3L58
 | | Structure of BACE Bound to SCH589432 | | Descriptor: | Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3L5B
 | | Structure of BACE Bound to SCH713601 | | Descriptor: | (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3L5E
 | | Structure of BACE Bound to SCH736062 | | Descriptor: | (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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5VYH
 | | Crystal Structure of MERS-CoV S1 N-terminal Domain | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, FOLIC ACID, ... | | Authors: | Wang, N, Wrapp, D, Pallesen, J, Ward, A.B, McLellan, J.S. | | Deposit date: | 2017-05-25 | | Release date: | 2017-08-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Immunogenicity and structures of a rationally designed prefusion MERS-CoV spike antigen.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4OHE
 | | LEOPARD Syndrome-Associated SHP2/G464A mutant | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Yu, Z.H, Zhang, R.Y, Walls, C.D, Chen, L, Zhang, S, Wu, L, Wang, L, Liu, S, Zhang, Z.Y. | | Deposit date: | 2014-01-17 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.506 Å) | | Cite: | Molecular basis of gain-of-function LEOPARD syndrome-associated SHP2 mutations.
Biochemistry, 53, 2014
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4OHD
 | | LEOPARD Syndrome-Associated SHP2/A461T mutant | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Yu, Z.H, Zhang, R.Y, Walls, C.D, Chen, L, Zhang, S, Wu, L, Wang, L, Liu, S, Zhang, Z.Y. | | Deposit date: | 2014-01-17 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular basis of gain-of-function LEOPARD syndrome-associated SHP2 mutations.
Biochemistry, 53, 2014
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4FLH
 | | Crystal structure of human PI3K-gamma in complex with AMG511 | | Descriptor: | 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2012-06-14 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Selective Class I Phosphoinositide 3-Kinase Inhibitors: Optimization of a Series of Pyridyltriazines Leading to the Identification of a Clinical Candidate, AMG 511.
J.Med.Chem., 55, 2012
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4O1V
 | | SPOP Promotes Tumorigenesis by Acting as a Key Regulatory Hub in Kidney Cancer | | Descriptor: | Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN, Speckle-type POZ protein | | Authors: | Calabrese, M.F, Watson, E.R, Schulman, B.A. | | Deposit date: | 2013-12-16 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | SPOP Promotes Tumorigenesis by Acting as a Key Regulatory Hub in Kidney Cancer.
Cancer Cell, 25, 2014
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6LB9
 | | Magnesium ion-bound SspB crystal structure | | Descriptor: | DUF4007 domain-containing protein, MAGNESIUM ION | | Authors: | Liqiong, L, Yubing, Z. | | Deposit date: | 2019-11-13 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.227 Å) | | Cite: | SspABCD-SspE is a phosphorothioation-sensing bacterial defence system with broad anti-phage activities.
Nat Microbiol, 5, 2020
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6LH8
 | | Structure of aerolysin-like protein (Bombina maxima) | | Descriptor: | aerolysin-like protein | | Authors: | Bian, X.L, Wang, Q.Q, Li, X, Teng, M.Q, Zhang, Y. | | Deposit date: | 2019-12-07 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.729 Å) | | Cite: | A cellular endolysosome-modulating pore-forming protein from a toad is negatively regulated by its paralog under oxidizing conditions.
J.Biol.Chem., 295, 2020
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6LHZ
 | | Structure of aerolysin-like protein (Bombina maxima) | | Descriptor: | aerolysin-like protein | | Authors: | Bian, X.L, Wang, Q.Q, Li, X, Teng, M.Q, Zhang, Y. | | Deposit date: | 2019-12-10 | | Release date: | 2020-06-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | A cellular endolysosome-modulating pore-forming protein from a toad is negatively regulated by its paralog under oxidizing conditions.
J.Biol.Chem., 295, 2020
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4OCH
 | | Apo structure of Smr domain of MutS2 from Deinococcus radiodurans | | Descriptor: | Endonuclease MutS2, GLYCEROL | | Authors: | Zhang, H, Zhao, Y, Xu, Q, Hua, Y.J. | | Deposit date: | 2014-01-09 | | Release date: | 2014-06-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.4001 Å) | | Cite: | Structural and functional studies of MutS2 from Deinococcus radiodurans.
Dna Repair, 21, 2014
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6PEB
 | | Crystal Structure of human NAMPT in complex with NVP-LTM976 | | Descriptor: | N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | | Authors: | Weihofen, W.A. | | Deposit date: | 2019-06-20 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Scaffold Morphing Identifies 3-Pyridyl Azetidine Ureas as Inhibitors of Nicotinamide Phosphoribosyltransferase (NAMPT).
Acs Med.Chem.Lett., 10, 2019
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4F1S
 | | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine-sulfonamide inhibitor | | Descriptor: | N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2012-05-07 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis and structure-activity relationships of dual PI3K/mTOR inhibitors based on a 4-amino-6-methyl-1,3,5-triazine sulfonamide scaffold.
Bioorg.Med.Chem.Lett., 22, 2012
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8YFK
 | | Crystal structure of FIP200 claw/TNIP1_FIR_pS123 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, MAGNESIUM ION, RB1-inducible coiled-coil protein 1, ... | | Authors: | Lv, M.Q, Wu, S.M. | | Deposit date: | 2024-02-24 | | Release date: | 2024-08-14 | | Last modified: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for TNIP1 binding to FIP200 during mitophagy.
J.Biol.Chem., 300, 2024
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