7LQI
 
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7LQF
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7LQG
 | | Cryo-EM of the KFE8 thinner nanotube (class 1, C2) | | Descriptor: | KFE8 peptide | | Authors: | Wang, F, Gnewou, O.M, Egelman, E.H, Conticello, V.P. | | Deposit date: | 2021-02-13 | | Release date: | 2021-06-30 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Deterministic chaos in the self-assembly of beta sheet nanotubes from an amphipathic oligopeptide.
Matter, 4, 2021
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6VI4
 | | Nanobody-Enabled Monitoring of Kappa Opioid Receptor States | | Descriptor: | (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, CHOLESTEROL, Kappa opioid receptor, ... | | Authors: | Che, T, Roth, B.L. | | Deposit date: | 2020-01-11 | | Release date: | 2020-03-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Nanobody-enabled monitoring of kappa opioid receptor states.
Nat Commun, 11, 2020
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5HA9
 | | Crystal structure-based design and disovery of a novel PARP1 antiagonist (BL-PA10) that induces apoptosis and inhibits metastasis in triple negative breast cancer | | Descriptor: | Amitriptyline, GLYCEROL, Poly [ADP-ribose] polymerase 1, ... | | Authors: | Fu, L, Peng, H, Zhang, L, Ouyang, L. | | Deposit date: | 2015-12-30 | | Release date: | 2016-03-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (4.01 Å) | | Cite: | Crystal structure-based discovery of a novel synthesized PARP1 inhibitor (OL-1) with apoptosis-inducing mechanisms in triple-negative breast cancer.
Sci Rep, 6, 2016
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5HCY
 | | EGFR kinase domain mutant "TMLR" with 3-carboxamide azaindole compound 13 | | Descriptor: | 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2016-01-04 | | Release date: | 2016-09-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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6D9X
 | | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | | Descriptor: | 2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole, SODIUM ION, WD repeat-containing protein 5 | | Authors: | Phan, J, Fesik, S.W. | | Deposit date: | 2018-04-30 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
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6VQW
 | | Type I-F CRISPR-Csy complex with its inhibitor AcrF8 | | Descriptor: | AcrF8, CRISPR-associated endonuclease Cas6/Csy4, CRISPR-associated protein Csy1, ... | | Authors: | Zhang, K, Li, S, Pintilie, G, Zhu, Y, Huang, Z, Chiu, W. | | Deposit date: | 2020-02-06 | | Release date: | 2020-03-11 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.42 Å) | | Cite: | Inhibition mechanisms of AcrF9, AcrF8, and AcrF6 against type I-F CRISPR-Cas complex revealed by cryo-EM.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6D45
 | | L89S Mutant of FeBMb Sperm Whale Myoglobin | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Bhagi-Damodaran, A, Mirts, E.N, Sandoval, B, Lu, Y. | | Deposit date: | 2018-04-17 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.779 Å) | | Cite: | Heme redox potentials hold the key to reactivity differences between nitric oxide reductase and heme-copper oxidase.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6E1A
 | | Menin bound to M-89 | | Descriptor: | (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate, Menin, praseodymium triacetate | | Authors: | Stuckey, J.A. | | Deposit date: | 2018-07-09 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure-Based Discovery of M-89 as a Highly Potent Inhibitor of the Menin-Mixed Lineage Leukemia (Menin-MLL) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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5HCX
 | | EGFR kinase domain mutant "TMLR" with azabenzimidazole compound 7 | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2016-01-04 | | Release date: | 2016-09-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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5HCZ
 | | EGFR kinase domain mutant "TMLR" with 3-azetidinyl azaindazole compound 21 | | Descriptor: | 2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-ol, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2016-01-04 | | Release date: | 2016-09-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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4HVG
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7ENQ
 | | Crystal structure of human NAMPT in complex with compound NAT | | Descriptor: | 2-(2-~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)ethanamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | | Authors: | Wang, G, Wu, C, Liu, M, Yao, H, Li, C, Wang, L, Tang, Y. | | Deposit date: | 2021-04-19 | | Release date: | 2022-05-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.204966 Å) | | Cite: | Discovery of small-molecule activators of nicotinamide phosphoribosyltransferase (NAMPT) and their preclinical neuroprotective activity.
Cell Res., 32, 2022
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3SHZ
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | | Deposit date: | 2011-06-17 | | Release date: | 2011-08-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.449 Å) | | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
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4HVD
 | | JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-1,2,2-trimethyl-propyl)-amide | | Descriptor: | 1-phenylurea, 2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase JAK3 | | Authors: | Kuglstatter, A, Shao, A. | | Deposit date: | 2012-11-06 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 3-Amido Pyrrolopyrazine JAK Kinase Inhibitors: Development of a JAK3 vs JAK1 Selective Inhibitor and Evaluation in Cellular and in Vivo Models.
J.Med.Chem., 56, 2013
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1HW5
 | | THE CAP/CRP VARIANT T127L/S128A | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, CATABOLITE GENE ACTIVATOR | | Authors: | Chu, S.Y, Tordova, M, Gilliland, G.L, Gorshkova, I, Shi, Y. | | Deposit date: | 2001-01-09 | | Release date: | 2001-01-17 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | The structure of the T127L/S128A mutant of cAMP receptor protein facilitates promoter site binding
J.Biol.Chem., 276, 2001
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2H96
 | | Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors | | Descriptor: | 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE, C-jun-amino-terminal kinase-interacting protein 1, GLYCEROL, ... | | Authors: | Abad-Zapatero, C. | | Deposit date: | 2006-06-09 | | Release date: | 2006-07-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors.
J.Med.Chem., 49, 2006
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5SSE
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5SRZ
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers | | Descriptor: | (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid, (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5SSF
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5SS0
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5SSG
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5SS2
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5SSH
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