5H21
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![BU of 5h21 by Molmil](/molmil-images/mine/5h21) | Trimethoxy-ring inhibitor in complex with the first bromodomain of BRD4 | Descriptor: | 3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide, Bromodomain-containing protein 4 | Authors: | Zhang, H, Luo, C. | Deposit date: | 2016-10-13 | Release date: | 2017-07-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.591 Å) | Cite: | Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay. Medchemcomm, 8, 2017
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7WZA
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![BU of 7wza by Molmil](/molmil-images/mine/7wza) | An open conformation Form 1 of switch II for RhoA | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Transforming protein RhoA | Authors: | Jiang, H, Luo, C. | Deposit date: | 2022-02-17 | Release date: | 2023-02-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.50028777 Å) | Cite: | A RhoA structure with switch II flipped outward revealed the conformational dynamics of switch II region. J.Struct.Biol., 215, 2023
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7WZC
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![BU of 7wzc by Molmil](/molmil-images/mine/7wzc) | An open conformation Form2 of switch II for RhoA GDP-bound state | Descriptor: | GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Jiang, H, Luo, C. | Deposit date: | 2022-02-17 | Release date: | 2023-02-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79944921 Å) | Cite: | A RhoA structure with switch II flipped outward revealed the conformational dynamics of switch II region. J.Struct.Biol., 215, 2023
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7WEU
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![BU of 7weu by Molmil](/molmil-images/mine/7weu) | |
7WET
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![BU of 7wet by Molmil](/molmil-images/mine/7wet) | Crystal structure of Peroxiredoxin I in complex with the inhibitor Cela | Descriptor: | (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid, Peroxiredoxin-1 | Authors: | Zhang, H, Luo, C. | Deposit date: | 2021-12-24 | Release date: | 2022-12-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Celastrol suppresses colorectal cancer via covalent targeting peroxiredoxin 1. Signal Transduct Target Ther, 8, 2023
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6K05
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![BU of 6k05 by Molmil](/molmil-images/mine/6k05) | Crystal structure of BRD2(BD1)with ligand BY27 bound | Descriptor: | (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2 | Authors: | Lu, T, Lu, W, Chen, D, Zhao, Y, Luo, C. | Deposit date: | 2019-05-05 | Release date: | 2019-09-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.935 Å) | Cite: | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. Eur.J.Med.Chem., 182, 2019
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6KEE
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![BU of 6kee by Molmil](/molmil-images/mine/6kee) | Crystal structure of BRD4 Bromodomain1 with an inhibitor | Descriptor: | 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one, Bromodomain-containing protein 4 | Authors: | Xiao, S, Li, Z, Chen, S, Zhou, B, Luo, C. | Deposit date: | 2019-07-04 | Release date: | 2020-07-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.12154651 Å) | Cite: | Crystal structure of BRD4 Bromodomain1 with an inhibitor To be published
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6K04
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![BU of 6k04 by Molmil](/molmil-images/mine/6k04) | Crystal structure of BRD2(BD2)with ligand BY27 bound | Descriptor: | (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine, Bromodomain-containing protein 2 | Authors: | Lu, T, Lu, W, Chen, D, Zhao, Y, Luo, C. | Deposit date: | 2019-05-05 | Release date: | 2019-09-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.251 Å) | Cite: | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. Eur.J.Med.Chem., 182, 2019
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6KEG
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![BU of 6keg by Molmil](/molmil-images/mine/6keg) | BRD4 Bromodomain1 with an inhibitor | Descriptor: | 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one, Bromodomain-containing protein 4 | Authors: | Xiao, S, Li, Z, Chen, S, Zhou, B, Luo, C. | Deposit date: | 2019-07-04 | Release date: | 2020-07-08 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.232 Å) | Cite: | BRD4 Bromodomain1 with an inhibitor To Be Published
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6KEF
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![BU of 6kef by Molmil](/molmil-images/mine/6kef) | BRD4 Bromodomain1 with an inhibitor | Descriptor: | Bromodomain-containing protein 4, N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide | Authors: | Xiao, S, Li, Z, Chen, S, Zhou, B, Luo, C. | Deposit date: | 2019-07-04 | Release date: | 2020-07-08 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.44467545 Å) | Cite: | BRD4 Bromodomain1 with an inhibitor To Be Published
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6KED
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![BU of 6ked by Molmil](/molmil-images/mine/6ked) | BRD4 Bromodomain1 with an inhibitor | Descriptor: | 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one, Bromodomain-containing protein 4 | Authors: | Xiao, S, Li, Z, Chen, S, Zhou, B, Luo, C. | Deposit date: | 2019-07-04 | Release date: | 2020-07-08 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.548447 Å) | Cite: | BRD4 Bromodomain1 with an inhibitor To Be Published
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7CPD
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![BU of 7cpd by Molmil](/molmil-images/mine/7cpd) | Crystal structure of T2R-TTL-(+)-6-Br-JP18 complex | Descriptor: | (6R)-6-[(6-bromanyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Jiang, H, Luo, C. | Deposit date: | 2020-08-06 | Release date: | 2021-08-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.506 Å) | Cite: | Crystal structure of T2R-TTL-(+)-6-Br-JP18 complex To Be Published
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7CPQ
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![BU of 7cpq by Molmil](/molmil-images/mine/7cpq) | crystal structure of T2R-TTL-(+)-6-Cl-JP18 complex | Descriptor: | (6R)-6-[(6-chloranyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Jiang, H, Luo, C. | Deposit date: | 2020-08-07 | Release date: | 2021-08-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.595 Å) | Cite: | crystal structure of T2R-TTL-(+)-6-Cl-JP18 complex To Be Published
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7DPN
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![BU of 7dpn by Molmil](/molmil-images/mine/7dpn) | Crystal structure of BRD2(BD1)with ligand ZB-BD-224 bound | Descriptor: | 5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2H)-one, Bromodomain-containing protein 2 | Authors: | Li, Z, Lu, T, Chen, P, Luo, C, Zhou, B. | Deposit date: | 2020-12-20 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79998839 Å) | Cite: | Structure Base Design of A new chemotype of Four-Cycle Compounds as Bromodomain and Extra-Terminal (BET) Inhibitors with The Second Bromodomain Bias and Highly Anti-inflammatory Potency To Be Published
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7DPO
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![BU of 7dpo by Molmil](/molmil-images/mine/7dpo) | Crystal Structure of BRD2(BD2)with Ligand ZB-BD-224 bound | Descriptor: | 5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2H)-one, Bromodomain-containing protein 2 | Authors: | Li, Z, Lu, T, Chen, P, Luo, C, Zhou, B. | Deposit date: | 2020-12-21 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.29994035 Å) | Cite: | Structure Base Design of A new chemotype of Four-Cycle Compounds as Bromodomain and Extra-Terminal (BET) Inhibitors with The Second Bromodomain Bias and Highly Anti-inflammatory Potency To Be Published
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7F5C
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![BU of 7f5c by Molmil](/molmil-images/mine/7f5c) | Crystal structure of BPTF-BRD with ligand DC-BPi-07 bound | Descriptor: | 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | Deposit date: | 2021-06-21 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.65004492 Å) | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins To Be Published
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7F5D
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![BU of 7f5d by Molmil](/molmil-images/mine/7f5d) | Crystal structure of BPTF-BRD with ligand DC-BPi-03 bound | Descriptor: | 6-(1H-indol-5-yl)-N-methyl-2-methylsulfonyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | Deposit date: | 2021-06-21 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.57150865 Å) | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins To Be Published
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7F5E
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![BU of 7f5e by Molmil](/molmil-images/mine/7f5e) | Crystal structure of BPTF-BRD with ligand DC-BPi-11 bound | Descriptor: | N,N-dimethyl-3-[5-(2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-amine, Nucleosome-remodeling factor subunit BPTF | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | Deposit date: | 2021-06-21 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.20017123 Å) | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins To Be Published
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2IOI
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![BU of 2ioi by Molmil](/molmil-images/mine/2ioi) | Crystal structure of the mouse p53 core domain at 1.55 A | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cellular tumor antigen p53, ZINC ION | Authors: | Ho, W.C, Luo, C, Zhao, K, Chai, X, Fitzgerald, M.X, Marmorstein, R. | Deposit date: | 2006-10-10 | Release date: | 2006-12-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | High-resolution structure of the p53 core domain: implications for binding small-molecule stabilizing compounds. Acta Crystallogr.,Sect.D, 62, 2006
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2IOM
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![BU of 2iom by Molmil](/molmil-images/mine/2iom) | Mouse p53 core domain soaked with 2-propanol | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cellular tumor antigen p53, ISOPROPYL ALCOHOL, ... | Authors: | Ho, W.C, Luo, C, Zhao, K, Chai, X, Fitzgerald, M.X, Marmorstein, R. | Deposit date: | 2006-10-10 | Release date: | 2006-12-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | High-resolution structure of the p53 core domain: implications for binding small-molecule stabilizing compounds. ACTA CRYSTALLOGR.,SECT.D, 62, 2006
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2IOO
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![BU of 2ioo by Molmil](/molmil-images/mine/2ioo) | Crystal structure of the mouse p53 core domain | Descriptor: | Cellular tumor antigen p53, ZINC ION | Authors: | Ho, W.C, Luo, C, Zhao, K, Chai, X, Fitzgerald, M.X, Marmorstein, R. | Deposit date: | 2006-10-10 | Release date: | 2006-12-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | High-resolution structure of the p53 core domain: implications for binding small-molecule stabilizing compounds. Acta Crystallogr.,Sect.D, 62, 2006
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3IIQ
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![BU of 3iiq by Molmil](/molmil-images/mine/3iiq) | |
8WOY
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![BU of 8woy by Molmil](/molmil-images/mine/8woy) | Cryo-EM structure of SARS-CoV-2 Omicron BA.4/5 RBD in complex with rabbit ACE2 (local refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, Spike protein S1, ... | Authors: | Li, L.J, Shi, K.Y, Yu, G.H, Gao, G.F. | Deposit date: | 2023-10-08 | Release date: | 2023-12-13 | Last modified: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (3.14 Å) | Cite: | Structural basis of increased binding affinities of spikes from SARS-CoV-2 Omicron variants to rabbit and hare ACE2s reveals the expanding host tendency. Mbio, 15, 2024
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8WOX
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![BU of 8wox by Molmil](/molmil-images/mine/8wox) | Cryo-EM structure of SARS-CoV-2 prototype RBD in complex with rabbit ACE2 (local refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, Spike protein S1, ... | Authors: | Li, L.J, Shi, K.Y, Yu, G.H, Gao, G.F. | Deposit date: | 2023-10-08 | Release date: | 2023-12-13 | Last modified: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (2.75 Å) | Cite: | Structural basis of increased binding affinities of spikes from SARS-CoV-2 Omicron variants to rabbit and hare ACE2s reveals the expanding host tendency. Mbio, 15, 2024
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8WOZ
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![BU of 8woz by Molmil](/molmil-images/mine/8woz) | Cryo-EM structure of SARS-CoV RBD in complex with rabbit ACE2 | Descriptor: | Angiotensin-converting enzyme, Spike protein S1, ZINC ION | Authors: | Li, L.J, Shi, K.Y, Yu, G.H, Gao, G.F. | Deposit date: | 2023-10-08 | Release date: | 2023-12-13 | Last modified: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (3.25 Å) | Cite: | Structural basis of increased binding affinities of spikes from SARS-CoV-2 Omicron variants to rabbit and hare ACE2s reveals the expanding host tendency. Mbio, 15, 2024
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