8AOI
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![BU of 8aoi by Molmil](/molmil-images/mine/8aoi) | Specific covalent inhibitor(19) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, 1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one, Mitogen-activated protein kinase 1, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AHM
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![BU of 8ahm by Molmil](/molmil-images/mine/8ahm) | Crystal structure of tubulin in complex with C(13)/C(13')-Bis-Desmethyl-Disorazole Z | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Oliva, M.A, Diaz, J.F, Altmann, K.H. | Deposit date: | 2022-07-22 | Release date: | 2022-11-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Synthesis and Biological Evaluation of C(13)/C(13')-Bis(desmethyl)disorazole Z. Angew.Chem.Int.Ed.Engl., 62, 2023
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8AQ5
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![BU of 8aq5 by Molmil](/molmil-images/mine/8aq5) | KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 16 | Descriptor: | 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Ostermann, N. | Deposit date: | 2022-08-11 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors. J.Med.Chem., 65, 2022
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8AQ7
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![BU of 8aq7 by Molmil](/molmil-images/mine/8aq7) | KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 9 | Descriptor: | 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Ostermann, N. | Deposit date: | 2022-08-11 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors. J.Med.Chem., 65, 2022
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4ZWJ
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![BU of 4zwj by Molmil](/molmil-images/mine/4zwj) | Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser | Descriptor: | Chimera protein of human Rhodopsin, mouse S-arrestin, and T4 Endolysin | Authors: | Kang, Y, Zhou, X.E, Gao, X, He, Y, Liu, W, Ishchenko, A, Barty, A, White, T.A, Yefanov, O, Han, G.W, Xu, Q, de Waal, P.W, Ke, J, Tan, M.H.E, Zhang, C, Moeller, A, West, G.M, Pascal, B, Eps, N.V, Caro, L.N, Vishnivetskiy, S.A, Lee, R.J, Suino-Powell, K.M, Gu, X, Pal, K, Ma, J, Zhi, X, Boutet, S, Williams, G.J, Messerschmidt, M, Gati, C, Zatsepin, N.A, Wang, D, James, D, Basu, S, Roy-Chowdhury, S, Conrad, C, Coe, J, Liu, H, Lisova, S, Kupitz, C, Grotjohann, I, Fromme, R, Jiang, Y, Tan, M, Yang, H, Li, J, Wang, M, Zheng, Z, Li, D, Howe, N, Zhao, Y, Standfuss, J, Diederichs, K, Dong, Y, Potter, C.S, Carragher, B, Caffrey, M, Jiang, H, Chapman, H.N, Spence, J.C.H, Fromme, P, Weierstall, U, Ernst, O.P, Katritch, V, Gurevich, V.V, Griffin, P.R, Hubbell, W.L, Stevens, R.C, Cherezov, V, Melcher, K, Xu, H.E, GPCR Network (GPCR) | Deposit date: | 2015-05-19 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.302 Å) | Cite: | Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser. Nature, 523, 2015
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6WSK
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![BU of 6wsk by Molmil](/molmil-images/mine/6wsk) | |
3ENS
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![BU of 3ens by Molmil](/molmil-images/mine/3ens) | |
8THL
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![BU of 8thl by Molmil](/molmil-images/mine/8thl) | |
8THK
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5WF5
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![BU of 5wf5 by Molmil](/molmil-images/mine/5wf5) | Agonist bound human A2a adenosine receptor with D52N mutation at 2.60 A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide, Human A2a adenosine receptor T4L chimera | Authors: | White, K.L, Eddy, M.T, Gao, Z, Han, G.W, Hanson, M.A, Lian, T, Deary, A, Patel, N, Jacobson, K.A, Katritch, V, Stevens, R.C. | Deposit date: | 2017-07-11 | Release date: | 2018-02-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural Connection between Activation Microswitch and Allosteric Sodium Site in GPCR Signaling. Structure, 26, 2018
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5X93
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![BU of 5x93 by Molmil](/molmil-images/mine/5x93) | Human endothelin receptor type-B in complex with antagonist K-8794 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide, CHOLESTEROL, ... | Authors: | Shihoya, W, Nishizawa, T, Yamashita, K, Hirata, K, Okuta, A, Tani, K, Fujiyoshi, Y, Doi, T, Nureki, O. | Deposit date: | 2017-03-05 | Release date: | 2017-08-16 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | X-ray structures of endothelin ETB receptor bound to clinical antagonist bosentan and its analog Nat. Struct. Mol. Biol., 24, 2017
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5XPR
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![BU of 5xpr by Molmil](/molmil-images/mine/5xpr) | Human endothelin receptor type-B in complex with antagonist bosentan | Descriptor: | 4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide, Endothelin B receptor,Endolysin,Endothelin B receptor, SULFATE ION | Authors: | Shihoya, W, Nishizawa, T, Yamashita, K, Hirata, K, Okuta, A, Tani, K, Fujiyoshi, Y, Doi, T, Nureki, O. | Deposit date: | 2017-06-04 | Release date: | 2017-08-16 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | X-ray structures of endothelin ETB receptor bound to clinical antagonist bosentan and its analog Nat. Struct. Mol. Biol., 24, 2017
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6BG5
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![BU of 6bg5 by Molmil](/molmil-images/mine/6bg5) | Structure of 1-(benzo[d][1,3]dioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea bound to DCN1 | Descriptor: | Endolysin, DCN1-like protein 1 chimera, N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | Deposit date: | 2017-10-27 | Release date: | 2018-09-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J. Med. Chem., 61, 2018
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6BG3
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![BU of 6bg3 by Molmil](/molmil-images/mine/6bg3) | Structure of (3S,4S)-1-benzyl-4-(3-(3-(trifluoromethyl)phenyl)ureido)piperidin-3-yl acetate bound to DCN1 | Descriptor: | Endolysin, DCN1-like protein 1 chimera, N-{(3S,4S)-1-benzyl-3-[(1S)-1-hydroxyethoxy]piperidin-4-yl}-N'-[3-(trifluoromethyl)phenyl]urea | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | Deposit date: | 2017-10-27 | Release date: | 2018-09-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J. Med. Chem., 61, 2018
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5WF6
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![BU of 5wf6 by Molmil](/molmil-images/mine/5wf6) | Agonist bound human A2a adenosine receptor with S91A mutation at 2.90 A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide, Human A2a adenosine receptor T4L chimera | Authors: | White, K.L, Eddy, M.T, Gao, Z, Han, G.W, Hanson, M.A, Lian, T, Deary, A, Patel, N, Jacobson, K.A, Katritch, V, Stevens, R.C. | Deposit date: | 2017-07-11 | Release date: | 2018-02-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural Connection between Activation Microswitch and Allosteric Sodium Site in GPCR Signaling. Structure, 26, 2018
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4W8F
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![BU of 4w8f by Molmil](/molmil-images/mine/4w8f) | Crystal structure of the dynein motor domain in the AMPPNP-bound state | Descriptor: | Dynein heavy chain lysozyme chimera, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Cheng, H.-C, Bhabha, G, Zhang, N, Vale, R.D. | Deposit date: | 2014-08-24 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.541 Å) | Cite: | Allosteric communication in the Dynein motor domain. Cell, 159, 2014
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6XYR
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![BU of 6xyr by Molmil](/molmil-images/mine/6xyr) | Structure of the T4Lnano fusion protein | Descriptor: | CALCIUM ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Benoit, R.M, Bierig, T, Collu, C, Engilberge, S, Olieric, V. | Deposit date: | 2020-01-31 | Release date: | 2020-12-09 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.079 Å) | Cite: | Chimeric single alpha-helical domains as rigid fusion protein connections for protein nanotechnology and structural biology. Structure, 30, 2022
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5CXV
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![BU of 5cxv by Molmil](/molmil-images/mine/5cxv) | Structure of the human M1 muscarinic acetylcholine receptor bound to antagonist Tiotropium | Descriptor: | (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane, 1,2-ETHANEDIOL, CHOLESTEROL HEMISUCCINATE, ... | Authors: | Sun, B, Feng, D, Li, X, Kobilka, T.S, Kobilka, B.K. | Deposit date: | 2015-07-29 | Release date: | 2016-03-09 | Last modified: | 2016-03-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structures of the M1 and M4 muscarinic acetylcholine receptors. Nature, 531, 2016
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5D5A
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![BU of 5d5a by Molmil](/molmil-images/mine/5d5a) | In meso in situ serial X-ray crystallography structure of the Beta2-adrenergic receptor at 100 K | Descriptor: | (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol, 1,4-BUTANEDIOL, ACETAMIDE, ... | Authors: | Huang, C.-Y, Olieric, V, Warshamanage, R, Liu, X, Kobilka, B, Kay Diederichs, K, Wang, M, Caffrey, M. | Deposit date: | 2015-08-10 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4826 Å) | Cite: | In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol, 72, 2016
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5D5B
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![BU of 5d5b by Molmil](/molmil-images/mine/5d5b) | In meso X-ray crystallography structure of the Beta2-adrenergic receptor at 100 K | Descriptor: | (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol, 1,4-BUTANEDIOL, ACETAMIDE, ... | Authors: | Huang, C.-Y, Olieric, V, Liu, X, Kobilka, B, Wang, M, Caffrey, M. | Deposit date: | 2015-08-10 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol, 72, 2016
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5D6L
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![BU of 5d6l by Molmil](/molmil-images/mine/5d6l) | beta2AR-T4L - CIM | Descriptor: | (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol, 1,4-BUTANEDIOL, ACETAMIDE, ... | Authors: | Ma, P, Caffrey, M. | Deposit date: | 2015-08-12 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | The cubicon method for concentrating membrane proteins in the cubic mesophase. Nat Protoc, 12, 2017
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5DGY
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![BU of 5dgy by Molmil](/molmil-images/mine/5dgy) | Crystal structure of rhodopsin bound to visual arrestin | Descriptor: | Endolysin,Rhodopsin,S-arrestin | Authors: | Zhou, X.E, Gao, X, Kang, Y, He, Y, de Waal, P.W, Suino-Powell, K.M, Wang, M, Melcher, K, Xu, H.E. | Deposit date: | 2015-08-28 | Release date: | 2016-03-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (7.7 Å) | Cite: | X-ray laser diffraction for structure determination of the rhodopsin-arrestin complex. Sci Data, 3, 2016
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5B2G
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![BU of 5b2g by Molmil](/molmil-images/mine/5b2g) | Crystal structure of human claudin-4 in complex with C-terminal fragment of Clostridium perfringens enterotoxin | Descriptor: | Endolysin,Claudin-4, Heat-labile enterotoxin B chain | Authors: | Shinoda, T, Kimura-Someya, T, Shirouzu, M, Yokoyama, S. | Deposit date: | 2016-01-15 | Release date: | 2016-10-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural basis for disruption of claudin assembly in tight junctions by an enterotoxin Sci Rep, 6, 2016
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6K1Q
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![BU of 6k1q by Molmil](/molmil-images/mine/6k1q) | Human endothelin receptor type-B in complex with inverse agonist IRL2500 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid, Endothelin B receptor,Endolysin,Endothelin B receptor, ... | Authors: | Nagiri, C, Shihoya, W, Nureki, O. | Deposit date: | 2019-05-11 | Release date: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of human endothelin ETBreceptor in complex with peptide inverse agonist IRL2500. Commun Biol, 2, 2019
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5DSG
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![BU of 5dsg by Molmil](/molmil-images/mine/5dsg) | Structure of the M4 muscarinic acetylcholine receptor (M4-mT4L) bound to tiotropium | Descriptor: | (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ... | Authors: | Thal, D.M, Kobilka, B.K, Sexton, P.M, Christopoulos, A. | Deposit date: | 2015-09-17 | Release date: | 2016-03-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structures of the M1 and M4 muscarinic acetylcholine receptors. Nature, 531, 2016
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