8Q4A
 
 | | Outward-facing, open1 proteoliposome complex I at 2.6 A. Initially purified in LMNG. | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Grba, D.N, Hirst, J. | | Deposit date: | 2023-08-05 | | Release date: | 2024-06-05 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Molecular mechanism of the ischemia-induced regulatory switch in mammalian complex I.
Science, 384, 2024
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8Q0Q
 | | Outward-facing, slack proteoliposome complex I at 3.6 A. Initially purified in DDM | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Grba, D.N, Hirst, J. | | Deposit date: | 2023-07-28 | | Release date: | 2024-06-05 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Molecular mechanism of the ischemia-induced regulatory switch in mammalian complex I.
Science, 384, 2024
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7VDR
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 13 | | Descriptor: | (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol, 1,2-ETHANEDIOL, Cyclin-dependent kinase 5 activator 1, ... | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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1Z05
 | | Crystal structure of the ROK family transcriptional regulator, homolog of E.coli MLC protein. | | Descriptor: | BETA-MERCAPTOETHANOL, GLYCEROL, SULFATE ION, ... | | Authors: | Minasov, G, Brunzelle, J.S, Shuvalova, L, Collart, F.R, Anderson, W.F, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2005-03-01 | | Release date: | 2005-03-08 | | Last modified: | 2018-06-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the ROK family transcriptional regulator, homolog of E.coli MLC protein.
To be Published
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7VDP
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cyclin-dependent kinase 5 activator 1, ... | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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7BV2
 | | The nsp12-nsp7-nsp8 complex bound to the template-primer RNA and triphosphate form of Remdesivir(RTP) | | Descriptor: | MAGNESIUM ION, Non-structural protein 7, Non-structural protein 8, ... | | Authors: | Yin, W, Mao, C, Luan, X, Shen, D, Shen, Q, Su, H, Wang, X, Zhou, F, Zhao, W, Gao, M, Chang, S, Xie, Y.C, Tian, G, Jiang, H.W, Tao, S.C, Shen, J, Jiang, Y, Jiang, H, Xu, Y, Zhang, S, Zhang, Y, Xu, H.E. | | Deposit date: | 2020-04-09 | | Release date: | 2020-04-22 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structural basis for inhibition of the RNA-dependent RNA polymerase from SARS-CoV-2 by remdesivir.
Science, 368, 2020
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6Y2P
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7BV1
 | | Cryo-EM structure of the apo nsp12-nsp7-nsp8 complex | | Descriptor: | Non-structural protein 7, Non-structural protein 8, RNA-directed RNA polymerase, ... | | Authors: | Yin, W, Mao, C, Luan, X, Shen, D, Shen, Q, Su, H, Wang, X, Zhou, F, Zhao, W, Gao, M, Chang, S, Xie, Y.C, Tian, G, Jiang, H.W, Tao, S.C, Shen, J, Jiang, Y, Jiang, H, Xu, Y, Zhang, S, Zhang, Y, Xu, H.E. | | Deposit date: | 2020-04-09 | | Release date: | 2020-04-22 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural basis for inhibition of the RNA-dependent RNA polymerase from SARS-CoV-2 by remdesivir.
Science, 368, 2020
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3VI8
 | | Human PPAR alpha ligand binding domain in complex with a synthetic agonist APHM13 | | Descriptor: | (2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}benzyl)butanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Oyama, T, Miyachi, H, Morikawa, K. | | Deposit date: | 2011-09-25 | | Release date: | 2012-08-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Peroxisome proliferator-activated receptors (PPARs) have multiple binding points that accommodate ligands in various conformations: phenylpropanoic acid-type PPAR ligands bind to PPAR in different conformations, depending on the subtype
J.Med.Chem., 55, 2012
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7VGI
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3W0I
 | | Crystal Structure of Rat VDR Ligand Binding Domain in Complex with Novel Nonsecosteroidal Ligands | | Descriptor: | (2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 Receptor | | Authors: | Shimizu, T, Asano, L, Kuwabara, N, Ito, I, Waku, T, Yanagisawa, J, Miyachi, H. | | Deposit date: | 2012-10-30 | | Release date: | 2013-10-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for vitamin D receptor agonism by novel non-secosteroidal ligands.
Febs Lett., 587, 2013
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7VGJ
 | | Cryo-EM structure of the human P4-type flippase ATP8B1-CDC50A in the auto-inhibited E2Pi-PS state | | Descriptor: | Cell cycle control protein 50A, O-[(R)-{[(2R)-2,3-bis(octadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine, Phospholipid-transporting ATPase IC | | Authors: | Chen, M.T, Chen, Y, Chen, Z.P, Zhou, C.Z, Hou, W.T, Chen, Y. | | Deposit date: | 2021-09-16 | | Release date: | 2022-03-30 | | Last modified: | 2022-10-12 | | Method: | ELECTRON MICROSCOPY (3.98 Å) | | Cite: | Structural insights into the activation of autoinhibited human lipid flippase ATP8B1 upon substrate binding.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7VGH
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5SZE
 | | Crystal structure of Aquifex aeolicus Hfq-RNA complex at 1.5A | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DI(HYDROXYETHYL)ETHER, RNA (5'-R(P*UP*UP*U)-3'), ... | | Authors: | Stanek, K, Patterson, J, Randolph, P.S, Mura, C. | | Deposit date: | 2016-08-13 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure and RNA-binding properties of an Hfq homolog from the deep-branching Aquificae: conservation of the lateral RNA-binding mode.
Acta Crystallogr D Struct Biol, 73, 2017
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5SVH
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6YIM
 | | Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand | | Descriptor: | (4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide, CREBBP | | Authors: | Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P. | | Deposit date: | 2020-04-01 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand
To Be Published
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8PX4
 | | Structure of the PAS domain code by the LIC_11128 gene from Leptospira interrogans serovar Copenhageni Fiocruz, solved at wavelength 3.09 A | | Descriptor: | Diguanylate cyclase | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Guzzo, C.R, Owens, R.J, Wagner, A. | | Deposit date: | 2023-07-22 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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7BZF
 | | COVID-19 RNA-dependent RNA polymerase post-translocated catalytic complex | | Descriptor: | Non-structural protein 7, Non-structural protein 8, RNA (31-MER), ... | | Authors: | Wang, Q, Gao, Y, Ji, W, Mu, A, Rao, Z. | | Deposit date: | 2020-04-27 | | Release date: | 2020-06-03 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | Structural Basis for RNA Replication by the SARS-CoV-2 Polymerase.
Cell, 182, 2020
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7VHZ
 | | Crystal structure of EP300 HAT domain in complex with compound 7 | | Descriptor: | (2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide, Histone acetyltransferase p300, ZINC ION | | Authors: | Takahashi, M, Hanzawa, H. | | Deposit date: | 2021-09-24 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of EP300/CBP histone acetyltransferase inhibitors through scaffold hopping of 1,4-oxazepane ring.
Bioorg.Med.Chem.Lett., 66, 2022
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1RKG
 | | crystal structure of the rat vitamin D receptor ligand binding domain complexed with 2MbisP and a synthetic peptide containing the NR2 box of DRIP 205 | | Descriptor: | 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL, Peroxisome proliferator-activated receptor binding protein, Vitamin D3 receptor | | Authors: | Vanhooke, J.L, Benning, M.M, Bauer, C.B, Pike, J.W, DeLuca, H.F. | | Deposit date: | 2003-11-21 | | Release date: | 2004-04-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular Structure of the Rat Vitamin D Receptor Ligand Binding Domain Complexed with 2-Carbon-Substituted Vitamin D(3) Hormone Analogues and a LXXLL-Containing Coactivator Peptide
Biochemistry, 43, 2004
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7VHY
 | | Crystal structure of EP300 HAT domain in complex with compound (+)-3 | | Descriptor: | Histone acetyltransferase p300, ZINC ION, [(6R)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone | | Authors: | Takahashi, M, Hanzawa, H. | | Deposit date: | 2021-09-24 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of EP300/CBP histone acetyltransferase inhibitors through scaffold hopping of 1,4-oxazepane ring.
Bioorg.Med.Chem.Lett., 66, 2022
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3V3E
 | | Crystal Structure of the Human Nur77 Ligand-binding Domain | | Descriptor: | GLYCEROL, Nuclear receptor subfamily 4 group A member 1 | | Authors: | Zhang, Q, Shi, C, Yang, K, Chen, Y, Zhan, Y, Wu, Q, Lin, T. | | Deposit date: | 2011-12-13 | | Release date: | 2012-09-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Nat.Chem.Biol., 8, 2012
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7VI0
 | | Crystal structure of EP300 HAT domain in complex with compound 11 | | Descriptor: | (4S)-N-(3H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide, Histone acetyltransferase p300, ZINC ION | | Authors: | Takahashi, M, Hanzawa, H. | | Deposit date: | 2021-09-24 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of EP300/CBP histone acetyltransferase inhibitors through scaffold hopping of 1,4-oxazepane ring.
Bioorg.Med.Chem.Lett., 66, 2022
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7BTF
 | | SARS-CoV-2 RNA-dependent RNA polymerase in complex with cofactors in reduced condition | | Descriptor: | Non-structural protein 7, Non-structural protein 8, RNA-directed RNA polymerase, ... | | Authors: | Gao, Y, Yan, L, Huang, Y, Liu, F, Cao, L, Wang, T, Wang, Q, Lou, Z, Rao, Z. | | Deposit date: | 2020-04-01 | | Release date: | 2020-04-08 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | Structure of the RNA-dependent RNA polymerase from COVID-19 virus.
Science, 368, 2020
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3GJ5
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