7DY6
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![BU of 7dy6 by Molmil](/molmil-images/mine/7dy6) | A refined cryo-EM structure of an Escherichia coli RNAP-promoter open complex (RPo) with SspA | Descriptor: | DNA (63-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | Authors: | Lin, W. | Deposit date: | 2021-01-20 | Release date: | 2021-11-17 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3.68 Å) | Cite: | A unique binding between SspA and RNAP beta' NTH across low-GC Gram-negative bacteria facilitates SspA-mediated transcription regulation. Biochem.Biophys.Res.Commun., 583, 2021
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3KYR
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![BU of 3kyr by Molmil](/molmil-images/mine/3kyr) | Bace-1 in complex with a norstatine type inhibitor | Descriptor: | 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid, Beta-secretase 1 | Authors: | Lindberg, J.D, Borkakoti, N, Derbyshire, D, Nystrom, S. | Deposit date: | 2009-12-07 | Release date: | 2010-12-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Investigation of a-phenylnorstatine and a-benzylnorstatine as transition state isostere motifs in the search for new BACE-1 inhibiotrs To be Published
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3IXK
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![BU of 3ixk by Molmil](/molmil-images/mine/3ixk) | Potent beta-secretase 1 inhibitor | Descriptor: | Beta-secretase 1, N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | Authors: | Borkakoti, N, Lindberg, J.D, Nystrom, S. | Deposit date: | 2009-09-04 | Release date: | 2010-09-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Synthesis of potent BACE-1 inhibitors incorporating a hydroxyethylene isostere as central core. Eur.J.Med.Chem., 45, 2010
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5KU3
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![BU of 5ku3 by Molmil](/molmil-images/mine/5ku3) | BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, Bromodomain-containing protein 4, ... | Authors: | Murray, J.M, Huang, W. | Deposit date: | 2016-07-12 | Release date: | 2016-11-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300. J. Med. Chem., 59, 2016
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2VUW
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![BU of 2vuw by Molmil](/molmil-images/mine/2vuw) | Structure of human haspin kinase domain | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | Eswaran, J, Murray, J.W, Filippakopoulos, P, Soundararajan, M, Pike, A.C.W, von Delft, F, Picaud, S, Keates, T, King, O, Wickstroem, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Fedorov, O, Burgess-Brown, N, Bray, J, Knapp, S. | Deposit date: | 2008-05-30 | Release date: | 2008-09-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure and Functional Characterization of the Atypical Human Kinase Haspin. Proc.Natl.Acad.Sci.USA, 106, 2009
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6P9P
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![BU of 6p9p by Molmil](/molmil-images/mine/6p9p) | E.coli LpxA in complex with Compound 1 | Descriptor: | 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, ... | Authors: | Ma, X, Shia, S, Ornelas, E. | Deposit date: | 2019-06-10 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc., 142, 2020
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6P9R
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![BU of 6p9r by Molmil](/molmil-images/mine/6p9r) | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 6 | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | Authors: | Ma, X, Shia, S, Ornelas, E. | Deposit date: | 2019-06-10 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc., 142, 2020
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6P9T
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![BU of 6p9t by Molmil](/molmil-images/mine/6p9t) | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 8 | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | Authors: | Ma, X, Shia, S, Ornelas, E. | Deposit date: | 2019-06-10 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc., 142, 2020
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7SQJ
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![BU of 7sqj by Molmil](/molmil-images/mine/7sqj) | |
7SN7
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![BU of 7sn7 by Molmil](/molmil-images/mine/7sn7) | |
7SN9
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![BU of 7sn9 by Molmil](/molmil-images/mine/7sn9) | |
7SZI
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![BU of 7szi by Molmil](/molmil-images/mine/7szi) | Cryo-EM structure of OmpK36-TraN mating pair stabilization proteins from carbapenem-resistant Klebsiella pneumoniae | Descriptor: | OmpK36, TraN | Authors: | Beltran, L.C, Seddon, C, Beis, K, Frankel, G, Egelman, E.H. | Deposit date: | 2021-11-27 | Release date: | 2022-06-08 | Last modified: | 2022-07-13 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Mating pair stabilization mediates bacterial conjugation species specificity. Nat Microbiol, 7, 2022
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6J8L
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6J6M
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![BU of 6j6m by Molmil](/molmil-images/mine/6j6m) | Co-crystal structure of BTK kinase domain with Zanubrutinib | Descriptor: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, IMIDAZOLE, Tyrosine-protein kinase BTK | Authors: | Zhou, X, Hong, Y. | Deposit date: | 2019-01-15 | Release date: | 2019-10-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J.Med.Chem., 62, 2019
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4QXM
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![BU of 4qxm by Molmil](/molmil-images/mine/4qxm) | Crystal structure of the InhA:GSK_SB713 complex | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Gulten, G, Sacchettini, J.C. | Deposit date: | 2014-07-21 | Release date: | 2015-07-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.196 Å) | Cite: | N-Benzyl-4-((heteroaryl)methyl)benzamides: A New Class of Direct NADH-Dependent 2-trans Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors with Antitubercular Activity. Chemmedchem, 11, 2016
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5KTU
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![BU of 5ktu by Molmil](/molmil-images/mine/5ktu) | Crystal structure of the bromodomain of human CREBBP bound to pyrazolopiperidine scaffold | Descriptor: | 1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone, CREB-binding protein, DIMETHYL SULFOXIDE | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-07-12 | Release date: | 2016-11-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300. J. Med. Chem., 59, 2016
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8XOK
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![BU of 8xok by Molmil](/molmil-images/mine/8xok) | Cryo-EM structure of human ABCC4 | Descriptor: | 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, ATP-binding cassette sub-family C member 4, PALMITIC ACID | Authors: | Zhang, P.F, Liu, Z. | Deposit date: | 2024-01-01 | Release date: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (2.84 Å) | Cite: | The ATP-bound inward-open conformation of ABCC4 reveals asymmetric ATP binding for substrate transport. Febs Lett., 2024
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5KTX
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![BU of 5ktx by Molmil](/molmil-images/mine/5ktx) | CREBBP bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, CREB-binding protein, ... | Authors: | Murray, J.M, Noland, C. | Deposit date: | 2016-07-12 | Release date: | 2016-11-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300. J. Med. Chem., 59, 2016
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5KTW
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![BU of 5ktw by Molmil](/molmil-images/mine/5ktw) | CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)amino)-N-isopropylbenzamide) | Descriptor: | 1,2-ETHANEDIOL, 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide, CREB-binding protein | Authors: | Murray, J.M, Boenig, G. | Deposit date: | 2016-07-12 | Release date: | 2016-11-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.087 Å) | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300. J. Med. Chem., 59, 2016
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8WOR
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![BU of 8wor by Molmil](/molmil-images/mine/8wor) | Cryo-EM structure of human SIDT1 protein with C2 symmetry at neutral pH | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Liu, W, Tang, M, Wang, J, Zhang, X, Wu, S, Ru, H. | Deposit date: | 2023-10-07 | Release date: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (2.66 Å) | Cite: | Structural insights into cholesterol transport and hydrolase activity of a putative human RNA transport protein SIDT1. Cell Discov, 10, 2024
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8WOT
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![BU of 8wot by Molmil](/molmil-images/mine/8wot) | Cryo-EM structure of human SIDT1 protein with C2 symmetry at low pH | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Liu, W, Tang, M, Wang, J, Zhang, X, Wu, S, Ru, H. | Deposit date: | 2023-10-07 | Release date: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.18 Å) | Cite: | Structural insights into cholesterol transport and hydrolase activity of a putative human RNA transport protein SIDT1. Cell Discov, 10, 2024
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8WOQ
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![BU of 8woq by Molmil](/molmil-images/mine/8woq) | Cryo-EM structure of human SIDT1 protein with C1 symmetry at neutral pH | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Liu, W, Tang, M, Wang, J, Zhang, X, Wu, S, Ru, H. | Deposit date: | 2023-10-07 | Release date: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (2.85 Å) | Cite: | Structural insights into cholesterol transport and hydrolase activity of a putative human RNA transport protein SIDT1. Cell Discov, 10, 2024
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8WOS
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![BU of 8wos by Molmil](/molmil-images/mine/8wos) | Cryo-EM structure of human SIDT1 protein with C1 symmetry at low pH | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Liu, W, Tang, M, Wang, J, Zhang, X, Wu, S, Ru, H. | Deposit date: | 2023-10-07 | Release date: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.37 Å) | Cite: | Structural insights into cholesterol transport and hydrolase activity of a putative human RNA transport protein SIDT1. Cell Discov, 10, 2024
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7X6L
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7X6O
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![BU of 7x6o by Molmil](/molmil-images/mine/7x6o) | |