6G2E
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![BU of 6g2e by Molmil](/molmil-images/mine/6g2e) | X-ray structure of NSD3-PWWP1 in complex with compound 13 | Descriptor: | Histone-lysine N-methyltransferase NSD3, [3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)phenyl]methanamine | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-23 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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6G24
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![BU of 6g24 by Molmil](/molmil-images/mine/6g24) | X-ray structure of NSD3-PWWP1 in complex with compound 3 | Descriptor: | 2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid, Histone-lysine N-methyltransferase NSD3 | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-22 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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6G2C
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![BU of 6g2c by Molmil](/molmil-images/mine/6g2c) | X-ray structure of NSD3-PWWP1 in complex with compound 9 | Descriptor: | 3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)-1,2-oxazole, Histone-lysine N-methyltransferase NSD3 | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-22 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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6BKX
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![BU of 6bkx by Molmil](/molmil-images/mine/6bkx) | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd1 | Descriptor: | (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, CALCIUM ION, ISOCITRIC ACID, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018
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6GJ5
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![BU of 6gj5 by Molmil](/molmil-images/mine/6gj5) | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15 | Descriptor: | (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6G3T
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![BU of 6g3t by Molmil](/molmil-images/mine/6g3t) | X-ray structure of NSD3-PWWP1 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Histone-lysine N-methyltransferase NSD3 | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-26 | Release date: | 2019-06-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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6G2F
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![BU of 6g2f by Molmil](/molmil-images/mine/6g2f) | X-ray structure of NSD3-PWWP1 in complex with compound 16 | Descriptor: | 4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-1,2-oxazole, Histone-lysine N-methyltransferase NSD3 | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-23 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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6BL2
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![BU of 6bl2 by Molmil](/molmil-images/mine/6bl2) | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd15 | Descriptor: | 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid, CALCIUM ION, ISOCITRIC ACID, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018
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6G3P
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![BU of 6g3p by Molmil](/molmil-images/mine/6g3p) | |
6GJ7
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![BU of 6gj7 by Molmil](/molmil-images/mine/6gj7) | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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1LFV
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![BU of 1lfv by Molmil](/molmil-images/mine/1lfv) | OXY HEMOGLOBIN (88% RELATIVE HUMIDITY) | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Biswal, B.K, Vijayan, M. | Deposit date: | 2002-04-12 | Release date: | 2002-10-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of human oxy- and deoxyhaemoglobin at different levels of humidity: variability in the T state. Acta Crystallogr.,Sect.D, 58, 2002
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1LFL
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![BU of 1lfl by Molmil](/molmil-images/mine/1lfl) | DEOXY HEMOGLOBIN (90% RELATIVE HUMIDITY) | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Biswal, B.K, Vijayan, M. | Deposit date: | 2002-04-11 | Release date: | 2002-10-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structures of human oxy- and deoxyhaemoglobin at different levels of humidity: variability in the T state. Acta Crystallogr.,Sect.D, 58, 2002
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1LFY
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![BU of 1lfy by Molmil](/molmil-images/mine/1lfy) | OXY HEMOGLOBIN (84% RELATIVE HUMIDITY) | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Biswal, B.K, Vijayan, M. | Deposit date: | 2002-04-12 | Release date: | 2002-10-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structures of human oxy- and deoxyhaemoglobin at different levels of humidity: variability in the T state. Acta Crystallogr.,Sect.D, 58, 2002
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1LFT
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![BU of 1lft by Molmil](/molmil-images/mine/1lft) | OXY HEMOGLOBIN (90% RELATIVE HUMIDITY) | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Biswal, B.K, Vijayan, M. | Deposit date: | 2002-04-12 | Release date: | 2002-10-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of human oxy- and deoxyhaemoglobin at different levels of humidity: variability in the T state. Acta Crystallogr.,Sect.D, 58, 2002
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1LFZ
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![BU of 1lfz by Molmil](/molmil-images/mine/1lfz) | OXY HEMOGLOBIN (25% METHANOL) | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Biswal, B.K, Vijayan, M. | Deposit date: | 2002-04-12 | Release date: | 2002-10-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structures of human oxy- and deoxyhaemoglobin at different levels of humidity: variability in the T state. Acta Crystallogr.,Sect.D, 58, 2002
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1LFQ
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![BU of 1lfq by Molmil](/molmil-images/mine/1lfq) | OXY HEMOGLOBIN (93% RELATIVE HUMIDITY) | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Biswal, B.K, Vijayan, M. | Deposit date: | 2002-04-12 | Release date: | 2002-10-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of human oxy- and deoxyhaemoglobin at different levels of humidity: variability in the T state. Acta Crystallogr.,Sect.D, 58, 2002
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1JY7
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![BU of 1jy7 by Molmil](/molmil-images/mine/1jy7) | THE STRUCTURE OF HUMAN METHEMOGLOBIN. THE VARIATION OF A THEME | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Biswal, B.K, Vijayan, M. | Deposit date: | 2001-09-11 | Release date: | 2002-03-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structures of human oxy- and deoxyhaemoglobin at different levels of humidity: variability in the T state. Acta Crystallogr.,Sect.D, 58, 2002
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2AAC
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![BU of 2aac by Molmil](/molmil-images/mine/2aac) | |
3LGP
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![BU of 3lgp by Molmil](/molmil-images/mine/3lgp) | Crystal structure of catalytic domain of tace with benzimidazolyl-thienyl-tartrate based inhibitor | Descriptor: | (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide, Disintegrin and metalloproteinase domain-containing protein 17, ZINC ION | Authors: | Orth, P. | Deposit date: | 2010-01-21 | Release date: | 2010-07-28 | Last modified: | 2021-10-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and activity relationships of tartrate-based TACE inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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2ARA
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![BU of 2ara by Molmil](/molmil-images/mine/2ara) | |
6ORT
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![BU of 6ort by Molmil](/molmil-images/mine/6ort) | Crystal Structure of Bos taurus Mxra8 Ectodomain | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Matrix remodeling-associated protein 8 | Authors: | Fremont, D.H, Kim, A.S, Nelson, C.A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-04-30 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | An Evolutionary Insertion in the Mxra8 Receptor-Binding Site Confers Resistance to Alphavirus Infection and Pathogenesis. Cell Host Microbe, 27, 2020
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4YND
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![BU of 4ynd by Molmil](/molmil-images/mine/4ynd) | The Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2 | Descriptor: | N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide, N-lysine methyltransferase SMYD2, S-ADENOSYLMETHIONINE, ... | Authors: | Sweis, R.F, Wang, Z, Algire, M, Arrowsmith, C.H, Brown, P.J, Chiang, G.C, Guo, J, Jakob, C.G, Kennedy, S, Li, F, Soni, N.B, Vedadi, M, Pappano, W.N. | Deposit date: | 2015-03-09 | Release date: | 2015-05-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2. Acs Med.Chem.Lett., 6, 2015
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400D
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![BU of 400d by Molmil](/molmil-images/mine/400d) | |
3BHI
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![BU of 3bhi by Molmil](/molmil-images/mine/3bhi) | |
3BHM
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![BU of 3bhm by Molmil](/molmil-images/mine/3bhm) | Crystal structure of human Carbonyl Reductase 1 in complex with S-hydroxymethylglutathione | Descriptor: | 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID, 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL, Carbonyl reductase [NADPH] 1, ... | Authors: | Bateman, R.L, Rauh, D, Shokat, K.M. | Deposit date: | 2007-11-28 | Release date: | 2008-10-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Human carbonyl reductase 1 is an s-nitrosoglutathione reductase J.Biol.Chem., 283, 2008
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