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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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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8X73
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![BU of 8x73 by Molmil](/molmil-images/mine/8x73) | Crystal structure of Peroxiredoxin I in complex with compound 19-069 | Descriptor: | Peroxiredoxin-1, methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate | Authors: | Zhang, H, Luo, C. | Deposit date: | 2023-11-22 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors. J.Med.Chem., 67, 2024
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8X71
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![BU of 8x71 by Molmil](/molmil-images/mine/8x71) | Crystal structure of Peroxiredoxin I in complex with compound 19-064 | Descriptor: | Peroxiredoxin-1, methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate | Authors: | Zhang, H, Luo, C. | Deposit date: | 2023-11-22 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors. J.Med.Chem., 67, 2024
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8JN8
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![BU of 8jn8 by Molmil](/molmil-images/mine/8jn8) | |
8JN9
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![BU of 8jn9 by Molmil](/molmil-images/mine/8jn9) | |
6KX2
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![BU of 6kx2 by Molmil](/molmil-images/mine/6kx2) | Crystal structure of GDP bound RhoA protein | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Transforming protein RhoA | Authors: | Zhang, H, Luo, C. | Deposit date: | 2019-09-09 | Release date: | 2020-08-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.454 Å) | Cite: | Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion. Adv Sci, 7, 2020
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6KX3
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![BU of 6kx3 by Molmil](/molmil-images/mine/6kx3) | Crystal structure of RhoA protein with covalent inhibitor DC-Rhoin | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Transforming protein RhoA, prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate | Authors: | Zhang, H, Luo, C. | Deposit date: | 2019-09-09 | Release date: | 2020-08-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.981 Å) | Cite: | Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion. Adv Sci, 7, 2020
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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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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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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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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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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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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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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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3S04
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3ST9
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![BU of 3st9 by Molmil](/molmil-images/mine/3st9) | Crystal structure of ClpP in heptameric form from Staphylococcus aureus | Descriptor: | ATP-dependent Clp protease proteolytic subunit, CALCIUM ION, GLYCEROL, ... | Authors: | Zhang, J, Ye, F, Lan, L, Jiang, H, Luo, C, Yang, C.-G. | Deposit date: | 2011-07-09 | Release date: | 2011-09-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Structural switching of Staphylococcus aureus Clp protease: a key to understanding protease dynamics J.Biol.Chem., 286, 2011
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3STA
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![BU of 3sta by Molmil](/molmil-images/mine/3sta) | Crystal structure of ClpP in tetradecameric form from Staphylococcus aureus | Descriptor: | ATP-dependent Clp protease proteolytic subunit | Authors: | Zhang, J, Ye, F, Lan, L, Jiang, H, Luo, C, Yang, C.-G. | Deposit date: | 2011-07-09 | Release date: | 2011-09-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structural switching of Staphylococcus aureus Clp protease: a key to understanding protease dynamics J.Biol.Chem., 286, 2011
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830C
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![BU of 830c by Molmil](/molmil-images/mine/830c) | COLLAGENASE-3 (MMP-13) COMPLEXED TO A SULPHONE-BASED HYDROXAMIC ACID | Descriptor: | 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE, CALCIUM ION, MMP-13, ... | Authors: | Lovejoy, B, Welch, A, Carr, S, Luong, C, Broka, C, Hendricks, R.T, Campbell, J, Walker, K, Martin, R, Van Wart, H, Browner, M.F. | Deposit date: | 1998-08-06 | Release date: | 1999-08-06 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structures of MMP-1 and -13 reveal the structural basis for selectivity of collagenase inhibitors. Nat.Struct.Biol., 6, 1999
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966C
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![BU of 966c by Molmil](/molmil-images/mine/966c) | CRYSTAL STRUCTURE OF FIBROBLAST COLLAGENASE-1 COMPLEXED TO A DIPHENYL-ETHER SULPHONE BASED HYDROXAMIC ACID | Descriptor: | CALCIUM ION, MMP-1, N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE, ... | Authors: | Lovejoy, B, Welch, A, Carr, S, Luong, C, Broka, C, Hendricks, R.T, Campbell, J, Walker, K, Martin, R, Van Wart, H, Browner, M.F. | Deposit date: | 1998-08-07 | Release date: | 1999-08-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of MMP-1 and -13 reveal the structural basis for selectivity of collagenase inhibitors. Nat.Struct.Biol., 6, 1999
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