4NFD
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![BU of 4nfd by Molmil](/molmil-images/mine/4nfd) | Structure of PILR L108W mutant in complex with sialic acid | Descriptor: | N-acetyl-alpha-neuraminic acid, Paired immunoglobulin-like type 2 receptor beta | Authors: | Lu, Q, Lu, G, Qi, J, Li, Y, Zhang, Y, Wang, H, Fan, Z, Yan, J, Gao, G.F. | Deposit date: | 2013-10-31 | Release date: | 2014-05-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.708 Å) | Cite: | PILR alpha and PILR beta have a siglec fold and provide the basis of binding to sialic acid Proc.Natl.Acad.Sci.USA, 111, 2014
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8KD5
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![BU of 8kd5 by Molmil](/molmil-images/mine/8kd5) | Rpd3S in complex with nucleosome with H3K36MLA modification and 187bp DNA, class2 | Descriptor: | 187bp DNA, Chromatin modification-related protein EAF3, Histone H2A, ... | Authors: | Dong, S, Li, H, Wang, M, Rasheed, N, Zou, B, Gao, X, Guan, J, Li, W, Zhang, J, Wang, C, Zhou, N, Shi, X, Li, M, Zhou, M, Huang, J, Li, H, Zhang, Y, Wong, K.H, Chang, X, Chao, W.C.H, He, J. | Deposit date: | 2023-08-09 | Release date: | 2023-09-13 | Last modified: | 2023-10-11 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis of nucleosome deacetylation and DNA linker tightening by Rpd3S histone deacetylase complex. Cell Res., 33, 2023
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8K6L
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![BU of 8k6l by Molmil](/molmil-images/mine/8k6l) | Cryo-EM structure of human OATP1B1 in complex with DCF | Descriptor: | 2',7'-bis(chloranyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Shan, Z, Yang, X, Zhang, Y. | Deposit date: | 2023-07-25 | Release date: | 2023-09-13 | Last modified: | 2023-12-20 | Method: | ELECTRON MICROSCOPY (2.92 Å) | Cite: | Cryo-EM structures of human organic anion transporting polypeptide OATP1B1. Cell Res., 33, 2023
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8KD7
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![BU of 8kd7 by Molmil](/molmil-images/mine/8kd7) | Rpd3S in complex with nucleosome with H3K36MLA modification and 167bp DNA | Descriptor: | 167bp DNA, Chromatin modification-related protein EAF3, Histone H2A, ... | Authors: | Dong, S, Li, H, Wang, M, Rasheed, N, Zou, B, Gao, X, Guan, J, Li, W, Zhang, J, Wang, C, Zhou, N, Shi, X, Li, M, Zhou, M, Huang, J, Li, H, Zhang, Y, Wong, K.H, Chang, X, Chao, W.C.H, He, J. | Deposit date: | 2023-08-09 | Release date: | 2023-09-13 | Last modified: | 2023-10-11 | Method: | ELECTRON MICROSCOPY (3.09 Å) | Cite: | Structural basis of nucleosome deacetylation and DNA linker tightening by Rpd3S histone deacetylase complex. Cell Res., 33, 2023
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8K5P
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![BU of 8k5p by Molmil](/molmil-images/mine/8k5p) | |
7MYO
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![BU of 7myo by Molmil](/molmil-images/mine/7myo) | Cryo-EM structure of p110alpha in complex with p85alpha inhibited by BYL-719 | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Liu, X, Yang, S, Hart, J.R, Xu, Y, Zou, X, Zhang, H, Zhou, Q, Xia, T, Zhang, Y, Yang, D, Wang, M.-W, Vogt, P.K. | Deposit date: | 2021-05-21 | Release date: | 2021-11-10 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.92 Å) | Cite: | Cryo-EM structures of PI3K alpha reveal conformational changes during inhibition and activation. Proc.Natl.Acad.Sci.USA, 118, 2021
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7MYN
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![BU of 7myn by Molmil](/molmil-images/mine/7myn) | Cryo-EM Structure of p110alpha in complex with p85alpha | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Liu, X, Yang, S, Hart, J.R, Xu, Y, Zou, X, Zhang, H, Zhou, Q, Xia, T, Zhang, Y, Yang, D, Wang, M.-W, Vogt, P.K. | Deposit date: | 2021-05-21 | Release date: | 2021-11-10 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.79 Å) | Cite: | Cryo-EM structures of PI3K alpha reveal conformational changes during inhibition and activation. Proc.Natl.Acad.Sci.USA, 118, 2021
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4NFC
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![BU of 4nfc by Molmil](/molmil-images/mine/4nfc) | Structure of paired immunoglobulin-like type 2 receptor (PILR ) | Descriptor: | Paired immunoglobulin-like type 2 receptor beta | Authors: | Lu, Q, Lu, G, Qi, J, Li, Y, Zhang, Y, Wang, H, Fan, Z, Yan, J, Gao, G.F. | Deposit date: | 2013-10-31 | Release date: | 2014-05-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | PILR alpha and PILR beta have a siglec fold and provide the basis of binding to sialic acid Proc.Natl.Acad.Sci.USA, 111, 2014
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7MOO
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![BU of 7moo by Molmil](/molmil-images/mine/7moo) | L-type DNA containing 2'-fluoro-2'-deoxycytidine | Descriptor: | DNA (5'-D(*(0DG)P*(OFC)P*(0DG)P*(0DT)P*(0DA)P*(0DC)P*(0DG)P*(0DC))-3') | Authors: | Dantsu, Y, Zhang, Y, Zhang, W. | Deposit date: | 2021-05-03 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Synthesis of 2'-Deoxy-2'-fluoro-L-cytidine and Fluorinated L-Nucleic Acids for Structural Studies Chemistryselect, 6, 2021
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4N1Z
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![BU of 4n1z by Molmil](/molmil-images/mine/4n1z) | Crystal Structure of Human Farnesyl Diphosphate Synthase in Complex with BPH-1222 | Descriptor: | Farnesyl pyrophosphate synthase, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Liu, Y.L, Xia, Y, Zhang, Y, Verma, I, Oldfield, E. | Deposit date: | 2013-10-04 | Release date: | 2014-12-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | A combination therapy for KRAS-driven lung adenocarcinomas using lipophilic bisphosphonates and rapamycin. Sci Transl Med, 6, 2014
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5TOE
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![BU of 5toe by Molmil](/molmil-images/mine/5toe) | Pim-1 kinase in complex with a 7-azaindole | Descriptor: | 2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile, Serine/threonine-protein kinase pim-1 | Authors: | Mclean, L, Mechin, I, Zhang, Y, Wang, R, Batchelor, J.D. | Deposit date: | 2016-10-17 | Release date: | 2017-10-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Discovery of N-substituted 7-azaindoles as PIM1 kinase inhibitors - Part I. Bioorg. Med. Chem. Lett., 27, 2017
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4MQ9
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![BU of 4mq9 by Molmil](/molmil-images/mine/4mq9) | Crystal structure of Thermus thermophilus RNA polymerase holoenzyme in complex with GE23077 | Descriptor: | (2Z)-2-methylbut-2-enoic acid, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | Authors: | Ho, M.X, Arnold, E, Ebright, R.H, Zhang, Y, Tuske, S. | Deposit date: | 2013-09-16 | Release date: | 2014-05-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | GE23077 binds to the RNA polymerase 'i' and 'i+1' sites and prevents the binding of initiating nucleotides. Elife, 3, 2014
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4O6X
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4D00
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![BU of 4d00 by Molmil](/molmil-images/mine/4d00) | Haemagglutinin of H10N8 Influenza Virus Isolated from Humans in Complex with Human Receptor Analogue 6'SLN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HAEMAGGLUTININ HA1, ... | Authors: | Xiong, X, Haire, L.F, Vachieri, S.G, Collins, P.J, Walker, P.A, Martin, S.R, Zhang, Y, McCauley, J.W, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2014-04-23 | Release date: | 2014-06-11 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Receptor Binding by H10 Influenza Viruses. Nature, 511, 2014
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4EHQ
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![BU of 4ehq by Molmil](/molmil-images/mine/4ehq) | Crystal Structure of Calmodulin Binding Domain of Orai1 in Complex with Ca2+/Calmodulin Displays a Unique Binding Mode | Descriptor: | CALCIUM ION, Calcium release-activated calcium channel protein 1, Calmodulin, ... | Authors: | Liu, Y, Zheng, X, Mueller, G.A, Sobhany, M, DeRose, E.F, Zhang, Y, London, R.E, Birnbaumer, L. | Deposit date: | 2012-04-03 | Release date: | 2012-11-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9005 Å) | Cite: | Crystal structure of calmodulin binding domain of orai1 in complex with ca2+*calmodulin displays a unique binding mode. J.Biol.Chem., 287, 2012
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4KYS
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![BU of 4kys by Molmil](/molmil-images/mine/4kys) | Clostridium botulinum thiaminase I in complex with thiamin | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, CITRIC ACID, MAGNESIUM ION, ... | Authors: | Sikowitz, M.D, Shome, B, Zhang, Y, Begley, T.P, Ealick, S.E. | Deposit date: | 2013-05-29 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structure of a Clostridium botulinum C143S Thiaminase I/Thiamin Complex Reveals Active Site Architecture. Biochemistry, 52, 2013
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6LZE
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![BU of 6lze by Molmil](/molmil-images/mine/6lze) | The crystal structure of COVID-19 main protease in complex with an inhibitor 11a | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Zhang, B, Zhang, Y, Jing, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | Deposit date: | 2020-02-19 | Release date: | 2020-04-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.505 Å) | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science, 368, 2020
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4IFC
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![BU of 4ifc by Molmil](/molmil-images/mine/4ifc) | Crystal Structure of ADP-bound Human PRPF4B kinase domain | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog | Authors: | Mechin, I, Haas, K, Chen, X, Zhang, Y, McLean, L. | Deposit date: | 2012-12-14 | Release date: | 2013-08-28 | Last modified: | 2013-11-06 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Evaluation of Cancer Dependence and Druggability of PRP4 Kinase Using Cellular, Biochemical, and Structural Approaches. J.Biol.Chem., 288, 2013
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4IJP
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![BU of 4ijp by Molmil](/molmil-images/mine/4ijp) | Crystal Structure of Human PRPF4B kinase domain in complex with 4-{5-[(2-Chloro-pyridin-4-ylmethyl)-carbamoyl]-thiophen-2-yl}-benzo[b]thiophene-2-carboxylic acid amine | Descriptor: | 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog | Authors: | Mechin, I, Haas, K, Chen, X, Zhang, Y, McLean, L. | Deposit date: | 2012-12-22 | Release date: | 2013-08-28 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Evaluation of Cancer Dependence and Druggability of PRP4 Kinase Using Cellular, Biochemical, and Structural Approaches. J.Biol.Chem., 288, 2013
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4IIR
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![BU of 4iir by Molmil](/molmil-images/mine/4iir) | Crystal Structure of AMPPNP-bound Human PRPF4B kinase domain | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ... | Authors: | Mechin, I, Haas, K, Chen, X, Zhang, Y, McLean, L. | Deposit date: | 2012-12-20 | Release date: | 2013-08-28 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Evaluation of Cancer Dependence and Druggability of PRP4 Kinase Using Cellular, Biochemical, and Structural Approaches. J.Biol.Chem., 288, 2013
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2WVS
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![BU of 2wvs by Molmil](/molmil-images/mine/2wvs) | Crystal structure of an alpha-L-fucosidase GH29 trapped covalent intermediate from Bacteroides thetaiotaomicron in complex with 2- fluoro-fucosyl fluoride using an E288Q mutant | Descriptor: | 2-deoxy-2-fluoro-beta-L-fucopyranose, ALPHA-L-FUCOSIDASE, SULFATE ION | Authors: | Lammerts van Bueren, A, Ardevol, A, Fayers-Kerr, J, Luo, B, Zhang, Y, Sollogoub, M, Bleriot, Y, Rovira, C, Davies, G.J. | Deposit date: | 2009-10-20 | Release date: | 2010-02-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach J.Am.Chem.Soc., 132, 2010
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5Z1S
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![BU of 5z1s by Molmil](/molmil-images/mine/5z1s) | Crystal Structure Analysis of the BRD4(1) | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | Deposit date: | 2017-12-28 | Release date: | 2019-01-02 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer. Acs Med.Chem.Lett., 9, 2018
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5Z1R
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![BU of 5z1r by Molmil](/molmil-images/mine/5z1r) | Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | Deposit date: | 2017-12-28 | Release date: | 2019-01-02 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer. Acs Med.Chem.Lett., 9, 2018
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2WVU
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![BU of 2wvu by Molmil](/molmil-images/mine/2wvu) | Crystal structure of a Michaelis complex of alpha-L-fucosidase GH29 from Bacteroides thetaiotaomicron with the synthetic substrate 4- nitrophenyl-alpha-L-fucose | Descriptor: | 4-nitrophenyl 6-deoxy-alpha-L-galactopyranoside, ALPHA-L-FUCOSIDASE, SULFATE ION | Authors: | Lammerts van Bueren, A, Ardevol, A, Fayers-Kerr, J, Luo, B, Zhang, Y, Sollogoub, M, Bleriot, Y, Rovira, C, Davies, G.J. | Deposit date: | 2009-10-20 | Release date: | 2010-02-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach J.Am.Chem.Soc., 132, 2010
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5Z1T
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![BU of 5z1t by Molmil](/molmil-images/mine/5z1t) | Crystal Structure Analysis of the BRD4(1) | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | Deposit date: | 2017-12-28 | Release date: | 2019-01-02 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer. Acs Med.Chem.Lett., 9, 2018
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