5KCE
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![BU of 5kce by Molmil](/molmil-images/mine/5kce) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl, 2-chlorobenzyl OBHS-N derivative | Descriptor: | (1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-06 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.847 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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2ZOW
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![BU of 2zow by Molmil](/molmil-images/mine/2zow) | Crystal Structure of H2O2 treated Cu,Zn-SOD | Descriptor: | COPPER (I) ION, Superoxide dismutase [Cu-Zn], ZINC ION | Authors: | Ito, S, Ishii, T, Sakai, H, Uchida, K. | Deposit date: | 2008-06-11 | Release date: | 2009-06-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structures of H2O2-treated Cu,Zn-superoxide dismutase To be Published
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2BWD
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![BU of 2bwd by Molmil](/molmil-images/mine/2bwd) | Atomic Resolution Structure of Achromobacter cycloclastes Cu Nitrite Reductase with Endogenously bound Nitrite and NO | Descriptor: | ACETATE ION, COPPER (II) ION, COPPER-CONTAINING NITRITE REDUCTASE, ... | Authors: | Antonyuk, S.V, Strange, R.W, Sawers, G, Eady, R.R, Hasnain, S.S. | Deposit date: | 2005-07-13 | Release date: | 2005-08-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Atomic Resolution Structures of Resting-State, Substrate- and Product-Complexed Cu-Nitrite Reductase Provide Insight Into Catalytic Mechanism Proc.Natl.Acad.Sci.USA, 102, 2005
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2BWW
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![BU of 2bww by Molmil](/molmil-images/mine/2bww) | His350Ala Escherichia coli Aminopeptidase P | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, AMINOPEPTIDASE P, CITRATE ANION, ... | Authors: | Graham, S.C, Guss, J.M. | Deposit date: | 2005-07-19 | Release date: | 2006-01-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Kinetic and Crystallographic Analysis of Mutant Escherichia Coli Aminopeptidase P: Insights Into Substrate Recognition and the Mechanism of Catalysis. Biochemistry, 45, 2006
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1YV6
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![BU of 1yv6 by Molmil](/molmil-images/mine/1yv6) | X-ray structure of M23L onconase at 298K | Descriptor: | P-30 protein, SULFATE ION | Authors: | Merlino, A, Mazzarella, L, Carannante, A, Di Fiore, A, Di Donato, A, Notomista, E, Sica, F. | Deposit date: | 2005-02-15 | Release date: | 2005-03-01 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | The Importance of Dynamic Effects on the Enzyme Activity: X-RAY STRUCTURE AND MOLECULAR DYNAMICS OF ONCONASE MUTANTS J.Biol.Chem., 280, 2005
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2BWT
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![BU of 2bwt by Molmil](/molmil-images/mine/2bwt) | Asp260Ala Escherichia coli Aminopeptidase P | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CITRATE ANION, MAGNESIUM ION, ... | Authors: | Graham, S.C, Guss, J.M. | Deposit date: | 2005-07-19 | Release date: | 2006-01-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Kinetic and Crystallographic Analysis of Mutant Escherichia Coli Aminopeptidase P: Insights Into Substrate Recognition and the Mechanism of Catalysis. Biochemistry, 45, 2006
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5KAF
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![BU of 5kaf by Molmil](/molmil-images/mine/5kaf) | RT XFEL structure of Photosystem II in the dark state at 3.0 A resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Young, I.D, Ibrahim, M, Chatterjee, R, Gul, S, Koroidov, S, Brewster, A.S, Tran, R, Alonso-Mori, R, Fuller, F, Kroll, T, Michels-Clark, T, Laksmono, H, Sierra, R.G, Stan, C.A, Saracini, C, Bean, M.A, Seuffert, I, Sokaras, D, Weng, T.-C, Hunter, M.S, Aquila, A, Koglin, J.E, Robinson, J, Liang, M, Boutet, S, Lyubimov, A.Y, Uervirojnangkoorn, M, Moriarty, N.W, Liebschner, D, Afonine, P.V, Waterman, D.G, Evans, G, Dobbek, H, Weis, W.I, Brunger, A.T, Zwart, P.H, Adams, P.D, Zouni, A, Messinger, J, Bergmann, U, Sauter, N.K, Kern, J, Yachandra, V.K, Yano, J. | Deposit date: | 2016-06-01 | Release date: | 2016-11-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.00001 Å) | Cite: | Structure of photosystem II and substrate binding at room temperature. Nature, 540, 2016
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5KCU
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![BU of 5kcu by Molmil](/molmil-images/mine/5kcu) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, alpha-naphthyl OBHS-N derivative | Descriptor: | (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-07 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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2K7G
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![BU of 2k7g by Molmil](/molmil-images/mine/2k7g) | Solution Structure of varv F | Descriptor: | Varv peptide F | Authors: | Wang, C.K. | Deposit date: | 2008-08-10 | Release date: | 2009-02-10 | Last modified: | 2022-03-16 | Method: | SOLUTION NMR | Cite: | Combined X-ray and NMR analysis of the stability of the cyclotide cystine knot fold that underpins its insecticidal activity and potential use as a drug scaffold J.Biol.Chem., 284, 2009
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5KAI
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![BU of 5kai by Molmil](/molmil-images/mine/5kai) | NH3-bound RT XFEL structure of Photosystem II 500 ms after the 2nd illumination (2F) at 2.8 A resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Young, I.D, Ibrahim, M, Chatterjee, R, Gul, S, Koroidov, S, Brewster, A.S, Tran, R, Alonso-Mori, R, Fuller, F, Kroll, T, Michels-Clark, T, Laksmono, H, Sierra, R.G, Stan, C.A, Saracini, C, Bean, M.A, Seuffert, I, Sokaras, D, Weng, T.-C, Hunter, M.S, Aquila, A, Koglin, J.E, Robinson, J, Liang, M, Boutet, S, Lyubimov, A.Y, Uervirojnangkoorn, M, Moriarty, N.W, Liebschner, D, Afonine, P.V, Waterman, D.G, Evans, G, Dobbek, H, Weis, W.I, Brunger, A.T, Zwart, P.H, Adams, P.D, Zouni, A, Messinger, J, Bergmann, U, Sauter, N.K, Kern, J, Yachandra, V.K, Yano, J. | Deposit date: | 2016-06-01 | Release date: | 2016-11-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.80000925 Å) | Cite: | Structure of photosystem II and substrate binding at room temperature. Nature, 540, 2016
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5KCD
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![BU of 5kcd by Molmil](/molmil-images/mine/5kcd) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl Substituted OBHS-N derivative | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-06 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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2CGI
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![BU of 2cgi by Molmil](/molmil-images/mine/2cgi) | Siras structure of tetragonal lysozyme using derivative data collected at the high energy remote Holmium Kedge | Descriptor: | CHLORIDE ION, LYSOZYME C | Authors: | Jakoncic, J, Di Michiel, M, Zhong, Z, Honkimaki, V, Jouanneau, Y, Stojanoff, V. | Deposit date: | 2006-03-07 | Release date: | 2006-11-13 | Last modified: | 2019-01-23 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Anomalous Diffraction at Ultra-High Energy for Protein Crystallography. J.Appl.Crystallogr., 39, 2006
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5KCF
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![BU of 5kcf by Molmil](/molmil-images/mine/5kcf) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-methoxybenzyl OBHS-N derivative | Descriptor: | (1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, ... | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-06 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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5KCT
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![BU of 5kct by Molmil](/molmil-images/mine/5kct) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-chlorobenzyl OBHS-N derivative | Descriptor: | (1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, (1S,2R,4S)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, ... | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-07 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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2CIC
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![BU of 2cic by Molmil](/molmil-images/mine/2cic) | THE CRYSTAL STRUCTURE OF A COMPLEX OF CAMPYLOBACTER JEJUNI DUTPASE WITH SUBSTRATE ANALOGUE DUPNHPP | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDE HYDROLASE, MAGNESIUM ION | Authors: | Moroz, O.V, Harkiolaki, M, Gonzalez-Pacanowska, D, Wilson, K.S. | Deposit date: | 2006-03-17 | Release date: | 2007-03-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Crystal Structure of the Leishmania Major Deoxyuridine Triphosphate Nucleotidohydrolase in Complex with Nucleotide Analogues, Dump, and Deoxyuridine. J.Biol.Chem., 286, 2011
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1XKT
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![BU of 1xkt by Molmil](/molmil-images/mine/1xkt) | Human fatty acid synthase: Structure and substrate selectivity of the thioesterase domain | Descriptor: | fatty acid synthase | Authors: | Chakravarty, B, Gu, Z, Chirala, S.S, Wakil, S.J, Quiocho, F.A. | Deposit date: | 2004-09-29 | Release date: | 2004-10-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Human fatty acid synthase: structure and substrate selectivity of the thioesterase domain. Proc.Natl.Acad.Sci.Usa, 101, 2004
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1UDU
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![BU of 1udu by Molmil](/molmil-images/mine/1udu) | Crystal structure of Human Phosphodiesterase 5 complexed with tadalafil(Cialis) | Descriptor: | 6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE, MAGNESIUM ION, ZINC ION, ... | Authors: | Sung, B.-J, Lee, J.I, Heo, Y.-S, Kim, J.H, Moon, J, Yoon, J.M, Hyun, Y.-L, Kim, E, Eum, S.J, Lee, T.G, Cho, J.M, Park, S.-Y, Lee, J.-O, Jeon, Y.H, Hwang, K.Y, Ro, S. | Deposit date: | 2003-05-06 | Release date: | 2004-05-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Structure of the catalytic domain of human phosphodiesterase 5 with bound drug molecules Nature, 425, 2003
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7P0O
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![BU of 7p0o by Molmil](/molmil-images/mine/7p0o) | mitoNEET bound to M1 molecule | Descriptor: | 2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid, 2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid, CDGSH iron-sulfur domain-containing protein 1, ... | Authors: | Livnah, O, Eisenberg-Domovich, Y, Marjault, H.B, Nechushtai, R. | Deposit date: | 2021-06-30 | Release date: | 2022-05-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | An anti-diabetic drug targets NEET (CISD) proteins through destabilization of their [2Fe-2S] clusters. Commun Biol, 5, 2022
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7P0P
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![BU of 7p0p by Molmil](/molmil-images/mine/7p0p) | NAF-1 bound to M1 molecule | Descriptor: | 2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid, CDGSH iron-sulfur domain-containing protein 2, FE2/S2 (INORGANIC) CLUSTER | Authors: | Livnah, O, Eisenberg-Domovich, Y, Marjault, H.B, Nechushtai, R. | Deposit date: | 2021-06-30 | Release date: | 2022-05-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | An anti-diabetic drug targets NEET (CISD) proteins through destabilization of their [2Fe-2S] clusters. Commun Biol, 5, 2022
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8B78
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![BU of 8b78 by Molmil](/molmil-images/mine/8b78) | KRasG12C ligand complex | Descriptor: | 1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C, Breed, J. | Deposit date: | 2022-09-29 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration. J.Med.Chem., 66, 2023
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5KMD
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![BU of 5kmd by Molmil](/molmil-images/mine/5kmd) | Structure of CavAb in complex with amlodipine | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, Ion transport protein, ... | Authors: | Tang, L, Gamal EL-Din, T.M, Swanson, T.M, Pryde, D.C, Scheuer, T, Zheng, N, Catterall, W.A. | Deposit date: | 2016-06-26 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for inhibition of a voltage-gated Ca(2+) channel by Ca(2+) antagonist drugs. Nature, 537, 2016
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8B6I
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![BU of 8b6i by Molmil](/molmil-images/mine/8b6i) | KRasG12C ligand complex | Descriptor: | 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C, Breed, J. | Deposit date: | 2022-09-27 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration. J.Med.Chem., 66, 2023
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5KLB
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![BU of 5klb by Molmil](/molmil-images/mine/5klb) | Crystal structure of the CavAb voltage-gated calcium channel(wild-type, 2.7A) | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CALCIUM ION, ... | Authors: | Tang, L, Gamal EL-Din, T.M, Swanson, T.M, Pryde, D.C, Scheuer, T, Zheng, N, Catterall, W.A. | Deposit date: | 2016-06-23 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis for inhibition of a voltage-gated Ca(2+) channel by Ca(2+) antagonist drugs. Nature, 537, 2016
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8BHF
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![BU of 8bhf by Molmil](/molmil-images/mine/8bhf) | Cryo-EM structure of stalled rabbit 80S ribosomes in complex with human CCR4-NOT and CNOT4 | Descriptor: | 18S ribosomal RNA, 28S ribosomal RNA, 40S ribosomal protein S11, ... | Authors: | Absmeier, E, Chandrasekaran, V, O'Reilly, F.J, Stowell, J.A.W, Rappsilber, J, Passmore, L.A. | Deposit date: | 2022-10-31 | Release date: | 2023-09-06 | Last modified: | 2023-11-01 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Modulation of GluA2-gamma 5 synaptic complex desensitization, polyamine block and antiepileptic perampanel inhibition by auxiliary subunit cornichon-2. Nat.Struct.Mol.Biol., 30, 2023
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1AC9
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![BU of 1ac9 by Molmil](/molmil-images/mine/1ac9) | SOLUTION STRUCTURE OF A DNA DECAMER CONTAINING THE ANTIVIRAL DRUG GANCICLOVIR: COMBINED USE OF NMR, RESTRAINED MOLECULAR DYNAMICS, AND FULL RELAXATION REFINEMENT, 6 STRUCTURES | Descriptor: | DNA | Authors: | Foti, M, Marshalko, S, Schurter, E, Kumar, S, Beardsley, G.P, Schweitzer, B.I. | Deposit date: | 1997-02-17 | Release date: | 1997-07-07 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of a DNA decamer containing the antiviral drug ganciclovir: combined use of NMR, restrained molecular dynamics, and full relaxation matrix refinement. Biochemistry, 36, 1997
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