4BDH
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![BU of 4bdh by Molmil](/molmil-images/mine/4bdh) | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE, CHLORIDE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDD
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![BU of 4bdd by Molmil](/molmil-images/mine/4bdd) | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA, NITRATE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDE
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![BU of 4bde by Molmil](/molmil-images/mine/4bde) | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 6-METHYLQUINAZOLIN-4-AMINE, NITRATE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDJ
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![BU of 4bdj by Molmil](/molmil-images/mine/4bdj) | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine, CHECKPOINT KINASE 2, NITRATE ION | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDA
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![BU of 4bda by Molmil](/molmil-images/mine/4bda) | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium, CHLORIDE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDK
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![BU of 4bdk by Molmil](/molmil-images/mine/4bdk) | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, CHECKPOINT KINASE 2, N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDG
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![BU of 4bdg by Molmil](/molmil-images/mine/4bdg) | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE, CHLORIDE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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8HNS
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![BU of 8hns by Molmil](/molmil-images/mine/8hns) | Crystal structure of an anti-CRISPR protein AcrIIC4 in apo form | Descriptor: | GLYCEROL, anti-CRISPR protein AcrIIC4 | Authors: | Sun, W, Cheng, Z, Yang, J, Wang, Y. | Deposit date: | 2022-12-08 | Release date: | 2023-07-19 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | AcrIIC4 inhibits type II-C Cas9 by preventing R-loop formation. Proc.Natl.Acad.Sci.USA, 120, 2023
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8HNV
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![BU of 8hnv by Molmil](/molmil-images/mine/8hnv) | CryoEM structure of HpaCas9-sgRNA-dsDNA in the presence of AcrIIC4 | Descriptor: | CRISPR-associated endonuclease Cas9, anti-CRISPR protein AcrIIC4, non-target strand, ... | Authors: | Sun, W, Cheng, Z, Wang, J, Yang, X, Wang, Y. | Deposit date: | 2022-12-08 | Release date: | 2023-07-19 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | AcrIIC4 inhibits type II-C Cas9 by preventing R-loop formation. Proc.Natl.Acad.Sci.USA, 120, 2023
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8HNW
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![BU of 8hnw by Molmil](/molmil-images/mine/8hnw) | Crystal structure of HpaCas9-sgRNA surveillance complex bound to double-stranded DNA | Descriptor: | CRISPR-associated endonuclease Cas9, Non-target strand, Target strand, ... | Authors: | Sun, W, Cheng, Z, Wang, Y. | Deposit date: | 2022-12-08 | Release date: | 2023-07-19 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (3.41 Å) | Cite: | AcrIIC4 inhibits type II-C Cas9 by preventing R-loop formation. Proc.Natl.Acad.Sci.USA, 120, 2023
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8HNT
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![BU of 8hnt by Molmil](/molmil-images/mine/8hnt) | |
6QUT
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![BU of 6qut by Molmil](/molmil-images/mine/6qut) | |
6QN2
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![BU of 6qn2 by Molmil](/molmil-images/mine/6qn2) | |
6QN0
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![BU of 6qn0 by Molmil](/molmil-images/mine/6qn0) | |
6QN6
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![BU of 6qn6 by Molmil](/molmil-images/mine/6qn6) | |
6QN5
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![BU of 6qn5 by Molmil](/molmil-images/mine/6qn5) | |
6QNL
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![BU of 6qnl by Molmil](/molmil-images/mine/6qnl) | |
2Y58
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![BU of 2y58 by Molmil](/molmil-images/mine/2y58) | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 6) | Descriptor: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | Deposit date: | 2011-01-12 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis. J.Am.Chem.Soc., 133, 2011
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2Y57
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![BU of 2y57 by Molmil](/molmil-images/mine/2y57) | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 4) | Descriptor: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | Deposit date: | 2011-01-12 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis. J.Am.Chem.Soc., 133, 2011
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2Y54
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![BU of 2y54 by Molmil](/molmil-images/mine/2y54) | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Fragment 1) | Descriptor: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | Deposit date: | 2011-01-12 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.65 Å) | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis. J.Am.Chem.Soc., 133, 2011
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2Y56
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![BU of 2y56 by Molmil](/molmil-images/mine/2y56) | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 3) | Descriptor: | CHLORIDE ION, GLYCEROL, SOLUBLE ACETYLCHOLINE RECEPTOR, ... | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | Deposit date: | 2011-01-12 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.59 Å) | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis. J.Am.Chem.Soc., 133, 2011
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8TBF
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![BU of 8tbf by Molmil](/molmil-images/mine/8tbf) | Tricomplex of RMC-7977, KRAS WT, and CypA | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-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-oxabicyclo[3.1.0]hexane-6-carboxamide, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | Deposit date: | 2023-06-28 | Release date: | 2024-02-07 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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8TBG
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![BU of 8tbg by Molmil](/molmil-images/mine/8tbg) | Tricomplex of RMC-7977, HRAS WT, and CypA | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-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-oxabicyclo[3.1.0]hexane-6-carboxamide, GLYCEROL, GTPase HRas, ... | Authors: | Chen, A, Tomlinson, A.C.A, Knox, J.E, Yano, J.K. | Deposit date: | 2023-06-28 | Release date: | 2024-02-07 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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8TBJ
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![BU of 8tbj by Molmil](/molmil-images/mine/8tbj) | Tricomplex of RMC-7977, KRAS G12A, and CypA | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-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-oxabicyclo[3.1.0]hexane-6-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | Deposit date: | 2023-06-28 | Release date: | 2024-02-07 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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8TBH
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![BU of 8tbh by Molmil](/molmil-images/mine/8tbh) | Tricomplex of RMC-7977, KRAS G12R, and CypA | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-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-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | Authors: | Bar Ziv, T, Zhang, D, Tomlinson, A.C.A, Knox, J.E, Yano, J.K. | Deposit date: | 2023-06-28 | Release date: | 2024-02-07 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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