8WQO
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![BU of 8wqo by Molmil](/molmil-images/mine/8wqo) | Crystal structure of BRD4-BD1 bound with DI106 | Descriptor: | (3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one, Isoform C of Bromodomain-containing protein 4 | Authors: | Cao, D, Xiong, B. | Deposit date: | 2023-10-12 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Rational design and evaluation of BET-Aurora A dual-inhibitors for treatment of cancers To Be Published
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8IBQ
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![BU of 8ibq by Molmil](/molmil-images/mine/8ibq) | Bromodomain and Extra-terminal Domain (BET) BRD4 | Descriptor: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine, Bromodomain-containing protein 4 | Authors: | Cao, D, Zhiyan, D, Xiong, B. | Deposit date: | 2023-02-10 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain. J.Med.Chem., 66, 2023
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8IDH
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![BU of 8idh by Molmil](/molmil-images/mine/8idh) | Bromodomain and Extra-terminal Domain (BET) BRD4 | Descriptor: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine, Bromodomain-containing protein 4 | Authors: | Cao, D, Zhiyan, D, Xiong, B. | Deposit date: | 2023-02-13 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain. J.Med.Chem., 66, 2023
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8SNX
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![BU of 8snx by Molmil](/molmil-images/mine/8snx) | Cryo-EM structure of the respiratory syncytial virus polymerase (L:P) bound to the leader promoter | Descriptor: | Phosphoprotein, RNA (5'-R(*UP*UP*UP*UP*UP*CP*GP*CP*GP*U)-3'), RNA-directed RNA polymerase L | Authors: | Cao, D, Gao, Y, Chen, Z, Gooneratne, I, Roesler, C, Mera, C, Liang, B. | Deposit date: | 2023-04-28 | Release date: | 2023-12-20 | Last modified: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structures of the promoter-bound respiratory syncytial virus polymerase. Nature, 625, 2024
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8SNY
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![BU of 8sny by Molmil](/molmil-images/mine/8sny) | Cryo-EM structure of the respiratory syncytial virus polymerase (L:P) bound to the trailer complementary promoter | Descriptor: | Phosphoprotein, RNA (5'-R(*UP*UP*UP*UP*UP*CP*UP*CP*GP*U)-3'), RNA-directed RNA polymerase L | Authors: | Cao, D, Gao, Y, Chen, Z, Gooneratne, I, Roesler, C, Mera, C, Liang, B. | Deposit date: | 2023-04-28 | Release date: | 2023-12-20 | Last modified: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (3.41 Å) | Cite: | Structures of the promoter-bound respiratory syncytial virus polymerase. Nature, 625, 2024
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4XSQ
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![BU of 4xsq by Molmil](/molmil-images/mine/4xsq) | Structure of a variable lymphocyte receptor-like protein Bf66946 from Branchiostoma floridae | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, variable lymphocyte receptor-like protein Bf66946 | Authors: | Cao, D.D, Cheng, W, Jiang, Y.L, Wang, W.J, Li, Q, Chen, Y, Zhou, C.Z. | Deposit date: | 2015-01-22 | Release date: | 2016-03-23 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structure of a variable lymphocyte receptor-like protein from the amphioxus Branchiostoma floridae. Sci Rep, 6, 2016
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6UEN
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![BU of 6uen by Molmil](/molmil-images/mine/6uen) | |
5BTR
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![BU of 5btr by Molmil](/molmil-images/mine/5btr) | Crystal structure of SIRT1 in complex with resveratrol and an AMC-containing peptide | Descriptor: | AMC-containing peptide, NAD-dependent protein deacetylase sirtuin-1, RESVERATROL, ... | Authors: | Cao, D, Wang, M, Qiu, X, Liu, D, Jiang, H, Yang, N, Xu, R.M. | Deposit date: | 2015-06-03 | Release date: | 2015-07-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for allosteric, substrate-dependent stimulation of SIRT1 activity by resveratrol Genes Dev., 29, 2015
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8IHP
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![BU of 8ihp by Molmil](/molmil-images/mine/8ihp) | Structure of Semliki Forest virus VLP in complex with the receptor VLDLR-LA3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Capsid protein, ... | Authors: | Cao, D, Ma, B, Cao, Z, Zhang, X, Xiang, Y. | Deposit date: | 2023-02-23 | Release date: | 2023-04-12 | Last modified: | 2023-05-24 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structure of Semliki Forest virus in complex with its receptor VLDLR. Cell, 186, 2023
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7VLN
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![BU of 7vln by Molmil](/molmil-images/mine/7vln) | NSD2-PWWP1 domain bound with an imidazol-5-yl benzonitrile compound | Descriptor: | 4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile, Histone-lysine N-methyltransferase NSD2 | Authors: | Cao, D.Y, Li, Y.L, Li, J, Xiong, B. | Deposit date: | 2021-10-05 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.09 Å) | Cite: | Structure-Based Discovery of a Series of NSD2-PWWP1 Inhibitors. J.Med.Chem., 65, 2022
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8WIU
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![BU of 8wiu by Molmil](/molmil-images/mine/8wiu) | Bromodomain and Extra-terminal Domain (BET) BRD4 | Descriptor: | 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine, Isoform C of Bromodomain-containing protein 4 | Authors: | Cao, D, Zhiyan, D, Xiong, B. | Deposit date: | 2023-09-25 | Release date: | 2024-01-03 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of a brain-permeable bromodomain and extra terminal domain (BET) inhibitor with selectivity for BD1 for the treatment of multiple sclerosis. Eur.J.Med.Chem., 265, 2023
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5WXZ
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![BU of 5wxz by Molmil](/molmil-images/mine/5wxz) | Crystal structure of Microcystis aeruginosa PCC 7806 aspartate racemase in complex with D-aspartate | Descriptor: | D-ASPARTIC ACID, McyF | Authors: | Cao, D.D, Zhou, K, Jiang, Y.L, Zhou, C.Z. | Deposit date: | 2017-01-09 | Release date: | 2018-01-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural insights into the catalysis and substrate specificity of cyanobacterial aspartate racemase McyF. Biochem.Biophys.Res.Commun., 514, 2019
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5XNK
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![BU of 5xnk by Molmil](/molmil-images/mine/5xnk) | Crystal structure of Microcystis aeruginosa PCC 7806 aspartate racemase in complex with DL-methyl-aspartate | Descriptor: | (2S,3S)-3-methyl-aspartic acid, 3-METHYL-BETA-D-ASPARTIC ACID, McyF | Authors: | Cao, D.D, Zhou, K, Jiang, Y.L, Zhou, C.Z. | Deposit date: | 2017-05-23 | Release date: | 2018-05-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structure-function Analyses of a Cyanobacterial Aspartate Racemase Reveal Its Catalytic Mechanism and Substrate Specificity To Be Published
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5XNI
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![BU of 5xni by Molmil](/molmil-images/mine/5xni) | |
5WXY
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![BU of 5wxy by Molmil](/molmil-images/mine/5wxy) | Crystal structure of Microcystis aeruginosa PCC 7806 aspartate racemase in complex with L-aspartate | Descriptor: | ASPARTIC ACID, McyF | Authors: | Cao, D.D, Zhou, K, Jiang, Y.L, Zhou, C.Z. | Deposit date: | 2017-01-09 | Release date: | 2018-01-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | Structural insights into the catalysis and substrate specificity of cyanobacterial aspartate racemase McyF. Biochem.Biophys.Res.Commun., 514, 2019
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5WXX
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![BU of 5wxx by Molmil](/molmil-images/mine/5wxx) | Crystal structure of Microcystis aeruginosa PCC 7806 aspartate racemase in complex with citrate | Descriptor: | CITRIC ACID, McyF | Authors: | Cao, D.D, Zhou, K, Jiang, Y.L, Zhou, C.Z. | Deposit date: | 2017-01-09 | Release date: | 2018-01-17 | Last modified: | 2019-07-31 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural insights into the catalysis and substrate specificity of cyanobacterial aspartate racemase McyF. Biochem.Biophys.Res.Commun., 514, 2019
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7WC5
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![BU of 7wc5 by Molmil](/molmil-images/mine/7wc5) | Crystal structure of serotonin 2A receptor in complex with psilocin | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol, 5-hydroxytryptamine receptor 2A, ... | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | Deposit date: | 2021-12-18 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs. Science, 375, 2022
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7WC6
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![BU of 7wc6 by Molmil](/molmil-images/mine/7wc6) | Crystal structure of serotonin 2A receptor in complex with LSD | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ... | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | Deposit date: | 2021-12-18 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs. Science, 375, 2022
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7WC9
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![BU of 7wc9 by Molmil](/molmil-images/mine/7wc9) | Crystal structure of serotonin 2A receptor in complex with non-hallucinogenic psychedelic analog | Descriptor: | (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ... | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | Deposit date: | 2021-12-18 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs. Science, 375, 2022
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7WC7
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![BU of 7wc7 by Molmil](/molmil-images/mine/7wc7) | Crystal structure of serotonin 2A receptor in complex with lisuride | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, CHOLESTEROL, ... | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | Deposit date: | 2021-12-18 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs. Science, 375, 2022
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7WC8
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![BU of 7wc8 by Molmil](/molmil-images/mine/7wc8) | Crystal structure of serotonin 2A receptor in complex with lumateperone | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ... | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | Deposit date: | 2021-12-18 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs. Science, 375, 2022
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7WC4
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![BU of 7wc4 by Molmil](/molmil-images/mine/7wc4) | Crystal structure of serotonin 2A receptor in complex with serotonin | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, CHOLESTEROL, ... | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | Deposit date: | 2021-12-18 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs. Science, 375, 2022
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5XNJ
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![BU of 5xnj by Molmil](/molmil-images/mine/5xnj) | |
7FAJ
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![BU of 7faj by Molmil](/molmil-images/mine/7faj) | CARM1 bound with compound 43 | Descriptor: | Histone-arginine methyltransferase CARM1, N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine | Authors: | Cao, D.Y, Li, J, Xiong, B. | Deposit date: | 2021-07-06 | Release date: | 2021-11-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2450726 Å) | Cite: | Structure-Based Discovery of Potent CARM1 Inhibitors for Solid Tumor and Cancer Immunology Therapy. J.Med.Chem., 64, 2021
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7FAI
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![BU of 7fai by Molmil](/molmil-images/mine/7fai) | CARM1 bound with compound 9 | Descriptor: | Histone-arginine methyltransferase CARM1, N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine | Authors: | Cao, D.Y, Li, J, Xiong, B. | Deposit date: | 2021-07-06 | Release date: | 2021-11-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.09749269 Å) | Cite: | Structure-Based Discovery of Potent CARM1 Inhibitors for Solid Tumor and Cancer Immunology Therapy. J.Med.Chem., 64, 2021
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