4N9B
| Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | 1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | Authors: | Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhai, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. | Deposit date: | 2013-10-20 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.859 Å) | Cite: | Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 24, 2014
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4N9D
| Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | 1,2-ETHANEDIOL, 4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. | Deposit date: | 2013-10-20 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 24, 2014
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6PDR
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6PDU
| Vaccine-elicited NHP FP-targeting antibody 13N024-a.01 in complex with HIV fusion peptide (residue 512-519) | Descriptor: | HIV-1 fusion peptide residue 512-519, antibody 13N024-a.01, heavy chain, ... | Authors: | Xu, K, Liu, K, Wang, Y, Kwong, P.D. | Deposit date: | 2019-06-19 | Release date: | 2020-06-24 | Method: | X-RAY DIFFRACTION (1.953 Å) | Cite: | Modular recognition of antigens provides a mechanism that improves vaccine-elicited antibody-class frequencies To Be Published
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4N9C
| Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | 5-nitro-1H-benzimidazole, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | Authors: | Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. | Deposit date: | 2013-10-20 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.751 Å) | Cite: | Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 24, 2014
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4N9E
| Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | 1,2-ETHANEDIOL, 1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H-benzimidazole-5-carboxamide, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | Authors: | Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. | Deposit date: | 2013-10-20 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 24, 2014
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6QGK
| Structure of human Bcl-2 in complex with THIQ-phenyl pyrazole compound | Descriptor: | 1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide, ACETATE ION, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1 | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-11 | Release date: | 2019-06-12 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QGD
| Structure of human Mcl-1 in complex with thienopyrimidine inhibitor | Descriptor: | 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-11 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QGG
| Structure of human Bcl-2 in complex with analogue of ABT-737 | Descriptor: | Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, [(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-11 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QFI
| Structure of human Mcl-1 in complex with BIM BH3 peptide | Descriptor: | Bcl-2-like protein 11, Induced myeloid leukemia cell differentiation protein Mcl-1, ZINC ION | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-10 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QFQ
| Structure of human Mcl-1 in complex with indole acid inhibitor | Descriptor: | 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-10 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QG8
| Structure of human Bcl-2 in complex with PUMA BH3 peptide | Descriptor: | Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, Bcl-2-binding component 3 | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-10 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QFM
| Structure of human Mcl-1 in complex with PUMA BH3 peptide | Descriptor: | Bcl-2-binding component 3, CHLORIDE ION, Induced myeloid leukemia cell differentiation protein Mcl-1, ... | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-10 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QGH
| Structure of human Bcl-2 in complex with ABT-263 | Descriptor: | 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1 | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-11 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QGJ
| Structure of human Bcl-2 in complex with fragment/ABT-263 hybrid | Descriptor: | 4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1 | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-11 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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1MS6
| Dipeptide Nitrile Inhibitor Bound to Cathepsin S. | Descriptor: | Cathepsin S, MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE | Authors: | Ward, Y.D, Thomson, D.S, Frye, L.L, Cywin, C.L, Morwick, T, Emmanuel, M.J, Zindell, R, McNeil, D, Bekkali, Y, Giradot, M, Hrapchak, M, DeTuri, M, Crane, K, White, D, Pav, S, Wang, Y, Hao, M.H, Grygon, C.A, Labadia, M.E, Freeman, D.M, Davidson, W, Hopkins, J.L, Brown, M.L, Spero, D.M. | Deposit date: | 2002-09-19 | Release date: | 2003-04-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors J.Med.Chem., 45, 2002
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7KDC
| The complex between RhoD and the Plexin B2 RBD | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Plexin-B2, ... | Authors: | Kuo, Y, Wang, Y, Zhang, x. | Deposit date: | 2020-10-08 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | A putative structural mechanism underlying the antithetic effect of homologous RND1 and RhoD GTPases in mammalian plexin regulation. Elife, 10, 2021
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5G06
| Cryo-EM structure of yeast cytoplasmic exosome | Descriptor: | EXOSOME COMPLEX COMPONENT CSL4, EXOSOME COMPLEX COMPONENT MTR3, EXOSOME COMPLEX COMPONENT RRP4, ... | Authors: | Liu, J.J, Niu, C.Y, Wu, Y, Tan, D, Wang, Y, Ye, M.D, Liu, Y, Zhao, W.W, Zhou, K, Liu, Q.S, Dai, J.B, Yang, X.R, Dong, M.Q, Huang, N, Wang, H.W. | Deposit date: | 2016-03-17 | Release date: | 2016-06-15 | Last modified: | 2017-08-02 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Cryoem Structure of Yeast Cytoplasmic Exosome Complex. Cell Res., 26, 2016
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6CPT
| crystal structure of yeast caPDE2 in complex with IBMX | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, MAGNESIUM ION, Phosphodiesterase, ... | Authors: | Ke, h, Wang, Y. | Deposit date: | 2018-03-14 | Release date: | 2019-02-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structures of Candida albicans Phosphodiesterase 2 and Implications for Its Biological Functions. Biochemistry, 57, 2018
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6CPU
| Crystal structure of yeast caPDE2 | Descriptor: | MAGNESIUM ION, Phosphodiesterase, ZINC ION | Authors: | Ke, H, Wang, y. | Deposit date: | 2018-03-14 | Release date: | 2019-02-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structures of Candida albicans Phosphodiesterase 2 and Implications for Its Biological Functions. Biochemistry, 57, 2018
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4KPY
| DNA binding protein and DNA complex structure | Descriptor: | DNA (5'-D(*TP*AP*TP*AP*CP*AP*AP*CP*C)-3'), DNA (5'-D(P*TP*AP*CP*TP*AP*CP*CP*TP*CP*G)-3'), DNA (5'-D(P*TP*GP*AP*GP*GP*TP*AP*GP*TP*AP*GP*GP*TP*TP*GP*TP*AP*TP*AP*GP*T)-3'), ... | Authors: | Sheng, G, Zhao, H, Wang, J, Rao, Y, Wang, Y. | Deposit date: | 2013-05-14 | Release date: | 2014-01-29 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.406 Å) | Cite: | Structure-based cleavage mechanism of Thermus thermophilus Argonaute DNA guide strand-mediated DNA target cleavage. Proc.Natl.Acad.Sci.USA, 111, 2014
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4AUA
| Liganded X-ray crystal structure of cyclin dependent kinase 6 (CDK6) | Descriptor: | 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone, CYCLIN-DEPENDENT KINASE 6 | Authors: | Cho, Y.S, Angove, H, Brain, C, Chen, C.H.T, Cheng, R, Chopra, R, Chung, K, Congreve, M, Dagostin, C, Davis, D, Feltell, R, Giraldes, J, Hiscock, S, Kim, S, Kovats, S, Lagu, B, Lewry, K, Loo, A, Lu, Y, Luzzio, M, Maniara, W, Mcmenamin, R, Mortenson, P, Benning, R, O'Reilly, M, Rees, D, Shen, J, Smith, T, Wang, Y, Williams, G, Woolford, A, Wrona, W, Xu, M, Yang, F, Howard, S. | Deposit date: | 2012-05-15 | Release date: | 2013-02-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors. ACS Med Chem Lett, 3, 2012
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8DOF
| Pseudomonas aeruginosa MurC with WYH9-2-P - OSA_001044 | Descriptor: | (2R)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol, 1,2-ETHANEDIOL, SULFATE ION, ... | Authors: | Horanyi, P.S, Wang, Y, Todd, M.H, Abendroth, J, Edwards, T, Lorimer, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2022-07-13 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Pseudomonas aeruginosa MurC with WYH9-2-P - OSA_001044 To Be Published
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5V9U
| Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C | Descriptor: | (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one, CALCIUM ION, GLYCEROL, ... | Authors: | Janes, M.R, Zhang, J, Li, L.-S, Hansen, R, Peters, U, Guo, X, Chen, Y, Babbar, A, Firdaus, S.J, Feng, J, Chen, J.H, Li, S, Brehmer, D, Darjania, L, Li, S, Long, Y.O, Thach, C, Liu, Y, Zarieh, A, Ely, T, Kucharski, J.M, Kessler, L.V, Wu, T, Wang, Y, Yao, Y, Deng, X, Zarrinkar, P, Dashyant, D, Lorenzi, M.V, Hu-Lowe, D, Patricelli, M.P, Ren, P, Liu, Y. | Deposit date: | 2017-03-23 | Release date: | 2018-02-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Targeting KRAS Mutant Cancers with a Covalent G12C-Specific Inhibitor. Cell, 172, 2018
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7ZGO
| Cryo-EM structure of human NKCC1 (TM domain) | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, CHLORIDE ION, CHOLESTEROL HEMISUCCINATE, ... | Authors: | Nissen, P, Fenton, R, Neumann, C, Lindtoft Rosenbaek, L, Kock Flygaard, R, Habeck, M, Lykkegaard Karlsen, J, Wang, Y, Lindorff-Larsen, K, Gad, H, Hartmann, R, Lyons, J. | Deposit date: | 2022-04-04 | Release date: | 2022-10-05 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (2.55 Å) | Cite: | Cryo-EM structure of the human NKCC1 transporter reveals mechanisms of ion coupling and specificity. Embo J., 41, 2022
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