7CLD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cld by Molmil](/molmil-images/mine/7cld) | Crystal structure of T2R-TTL-Cevipabulin complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, CALCIUM ION, ... | Authors: | Chen, L.J, Chen, Q, Yu, Y, Yang, J.H. | Deposit date: | 2020-07-20 | Release date: | 2021-07-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.611 Å) | Cite: | Cevipabulin-tubulin complex reveals a novel agent binding site on alpha-tubulin with tubulin degradation effect. Sci Adv, 7, 2021
|
|
7DP8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dp8 by Molmil](/molmil-images/mine/7dp8) | Crystal structure of T2R-TTL-Cevipabulin-eribulin complex | Descriptor: | (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, ... | Authors: | Chen, L.J, Chen, Q, Yu, Y, Yang, J.H. | Deposit date: | 2020-12-18 | Release date: | 2021-07-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.446 Å) | Cite: | Cevipabulin-tubulin complex reveals a novel agent binding site on alpha-tubulin with tubulin degradation effect. Sci Adv, 7, 2021
|
|
3RQW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rqw by Molmil](/molmil-images/mine/3rqw) | Crystal structure of acetylcholine bound to a prokaryotic pentameric ligand-gated ion channel, ELIC | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETYLCHOLINE, ELIC Pentameric Ligand Gated Ion Channel from Erwinia Chrysanthemi, ... | Authors: | Pan, J.J, Chen, Q, Yoshida, K, Cohen, A, Kong, X.P, Xu, Y, Tang, P. | Deposit date: | 2011-04-28 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.913 Å) | Cite: | Structure of the pentameric ligand-gated ion channel ELIC cocrystallized with its competitive antagonist acetylcholine. Nat Commun, 3, 2012
|
|
3RQU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rqu by Molmil](/molmil-images/mine/3rqu) | Crystal structure of a prokaryotic pentameric ligand-gated ion channel, ELIC | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ELIC Pentameric Ligand Gated Ion Channel from Erwinia Chrysanthemi, GLYCEROL | Authors: | Pan, J.J, Chen, Q, Yoshida, K, Cohen, A, Kong, X.P, Xu, Y, Tang, P. | Deposit date: | 2011-04-28 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.089 Å) | Cite: | Structure of the pentameric ligand-gated ion channel ELIC cocrystallized with its competitive antagonist acetylcholine. Nat Commun, 3, 2012
|
|
7EPM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7epm by Molmil](/molmil-images/mine/7epm) | human LDHC complexed with NAD+ and ethylamino acetic acid | Descriptor: | 2-(ethylamino)-2-oxidanylidene-ethanoic acid, L-lactate dehydrogenase C chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Yu, Y, Chen, Q. | Deposit date: | 2021-04-27 | Release date: | 2022-03-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Identification of human LDHC4 as a potential target for anticancer drug discovery. Acta Pharm Sin B, 12, 2022
|
|
6J3C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6j3c by Molmil](/molmil-images/mine/6j3c) | Crystal structure of human DHODH in complex with inhibitor 1291 | Descriptor: | (6R)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Yu, Y, Chen, Q. | Deposit date: | 2019-01-04 | Release date: | 2019-08-21 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.851 Å) | Cite: | A novel series of human dihydroorotate dehydrogenase inhibitors discovered by in vitro screening: inhibition activity and crystallographic binding mode. Febs Open Bio, 9, 2019
|
|
6JMD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jmd by Molmil](/molmil-images/mine/6jmd) | Crystal structure of human DHODH in complex with inhibitor 1223 | Descriptor: | 3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Yu, Y, Chen, Q. | Deposit date: | 2019-03-08 | Release date: | 2020-03-18 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.781 Å) | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production. J.Med.Chem., 63, 2020
|
|
6JME
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jme by Molmil](/molmil-images/mine/6jme) | Crystal structure of human DHODH in complex with inhibitor 0946 | Descriptor: | 3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Yu, Y, Chen, Q. | Deposit date: | 2019-03-08 | Release date: | 2020-03-18 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production. J.Med.Chem., 63, 2020
|
|
6KYB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kyb by Molmil](/molmil-images/mine/6kyb) | Crystal structure of Atg18 from Saccharomyces cerevisiae | Descriptor: | Autophagy-related protein 18 | Authors: | Tang, D, Lei, Y, Liao, G, Chen, Q, Xu, L, Lu, K, Qi, S. | Deposit date: | 2019-09-17 | Release date: | 2020-09-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The crystal structure of Atg18 reveals a new binding site for Atg2 in Saccharomyces cerevisiae. Cell.Mol.Life Sci., 78, 2021
|
|
6KYQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kyq by Molmil](/molmil-images/mine/6kyq) | |
6KYR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kyr by Molmil](/molmil-images/mine/6kyr) | |
6MKM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mkm by Molmil](/molmil-images/mine/6mkm) | Crystallographic solvent mapping analysis of DMSO/Tris bound to APE1 | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, ... | Authors: | Georgiadis, M.M, He, H, Chen, Q. | Deposit date: | 2018-09-25 | Release date: | 2019-01-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.673 Å) | Cite: | Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1. J. Med. Chem., 62, 2019
|
|
6MK3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mk3 by Molmil](/molmil-images/mine/6mk3) | Crystallographic solvent mapping analysis of DMSO bound to APE1 | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DNA-(apurinic or apyrimidinic site) lyase | Authors: | Georgiadis, M.M, He, H, Chen, Q. | Deposit date: | 2018-09-24 | Release date: | 2019-01-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.478 Å) | Cite: | Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1. J. Med. Chem., 62, 2019
|
|
6MKO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mko by Molmil](/molmil-images/mine/6mko) | |
6MKK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mkk by Molmil](/molmil-images/mine/6mkk) | Crystallographic solvent mapping analysis of DMSO/Mg bound to APE1 | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DNA-(apurinic or apyrimidinic site) lyase, ... | Authors: | Georgiadis, M.M, He, H, Chen, Q. | Deposit date: | 2018-09-25 | Release date: | 2019-01-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.442 Å) | Cite: | Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1. J. Med. Chem., 62, 2019
|
|
7C8J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7c8j by Molmil](/molmil-images/mine/7c8j) | Structural basis for cross-species recognition of COVID-19 virus spike receptor binding domain to bat ACE2 | Descriptor: | Angiotensin-converting enzyme, SARS-CoV-2 Receptor binding domain, ZINC ION | Authors: | Liu, K.F, Wang, J, Tan, S.G, Niu, S, Wu, L.L, Zhang, Y.F, Pan, X.Q, Meng, Y.M, Chen, Q, Wang, Q.H, Wang, H.W, Qi, J.X, Gao, G.F. | Deposit date: | 2020-06-01 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.18 Å) | Cite: | Cross-species recognition of SARS-CoV-2 to bat ACE2. Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
7C8K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7c8k by Molmil](/molmil-images/mine/7c8k) | Structural basis for cross-species recognition of COVID-19 virus spike receptor binding domain to bat ACE2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | Authors: | Liu, K.F, Wang, J, Tan, S.G, Niu, S, Wu, L.L, Zhang, Y.F, Pan, X.Q, Meng, Y.M, Chen, Q, Wang, Q.H, Wang, H.W, Qi, J.X, Gao, G.F. | Deposit date: | 2020-06-02 | Release date: | 2021-01-27 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Cross-species recognition of SARS-CoV-2 to bat ACE2. Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
7P0X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7p0x by Molmil](/molmil-images/mine/7p0x) | Crystal structure of Thioredoxin reductase from Brugia Malayi | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Fata, F, Ardini, M, Silvestri, I, Gabriele, F, Cheng, Q, Arner, E.S.J, Williams, D.L. | Deposit date: | 2021-06-30 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Biochemical and structural characterizations of thioredoxin reductase selenoproteins of the parasitic filarial nematodes Brugia malayi and Onchocerca volvulus. Redox Biol, 51, 2022
|
|
7PVJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pvj by Molmil](/molmil-images/mine/7pvj) | Crystal structure of Thioredoxin Reductase from Brugia Malayi in complex with auranofin | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Fata, F, Ardini, M, Silvestri, I, Gabriele, F, Ippoliti, R, Gencheva, R, Cheng, Q, Arner, E.S.J, Angelucci, F, Williams, D.L. | Deposit date: | 2021-10-04 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Biochemical and structural characterizations of thioredoxin reductase selenoproteins of the parasitic filarial nematodes Brugia malayi and Onchocerca volvulus. Redox Biol, 51, 2022
|
|
7PUT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7put by Molmil](/molmil-images/mine/7put) | Crystal structure of Thioredoxin Reductase from Brugia Malayi in complex with NADP(H) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Fata, F, Ardini, M, Silvestri, I, Gabriele, F, Ippoliti, R, Gencheva, R, Cheng, Q, Arner, E.S.J, Angelucci, F, Williams, D.L. | Deposit date: | 2021-09-30 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Biochemical and structural characterizations of thioredoxin reductase selenoproteins of the parasitic filarial nematodes Brugia malayi and Onchocerca volvulus. Redox Biol, 51, 2022
|
|
7CR6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cr6 by Molmil](/molmil-images/mine/7cr6) | Synechocystis Cas1-Cas2/prespacer binary complex | Descriptor: | CRISPR-associated endonuclease Cas1, CRISPR-associated endoribonuclease Cas2 1, DNA (36-MER) | Authors: | Yu, Y, Chen, Q. | Deposit date: | 2020-08-12 | Release date: | 2021-03-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.72 Å) | Cite: | Mechanisms of spacer acquisition by sequential assembly of the adaptation module in Synechocystis. Nucleic Acids Res., 49, 2021
|
|
7CR8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cr8 by Molmil](/molmil-images/mine/7cr8) | Synechocystis Cas1-Cas2-prespacerL complex | Descriptor: | CRISPR-associated endonuclease Cas1, CRISPR-associated endoribonuclease Cas2 1, DNA (36-MER) | Authors: | Yu, Y, Chen, Q. | Deposit date: | 2020-08-12 | Release date: | 2021-03-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Mechanisms of spacer acquisition by sequential assembly of the adaptation module in Synechocystis. Nucleic Acids Res., 49, 2021
|
|
7DGW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dgw by Molmil](/molmil-images/mine/7dgw) | De novo designed protein H4A2S | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, de novo designed protein H4A2S | Authors: | Xu, Y, Liao, S, Chen, Q, Liu, H. | Deposit date: | 2020-11-12 | Release date: | 2021-11-24 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | A backbone-centred energy function of neural networks for protein design. Nature, 602, 2022
|
|
7DGU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dgu by Molmil](/molmil-images/mine/7dgu) | De novo designed protein H4A1R | Descriptor: | de novo designed protein H4A1R | Authors: | Xu, Y, Liao, S, Chen, Q, Liu, H. | Deposit date: | 2020-11-12 | Release date: | 2021-11-24 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A backbone-centred energy function of neural networks for protein design. Nature, 602, 2022
|
|
7DGY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dgy by Molmil](/molmil-images/mine/7dgy) | De novo designed protein H4C2R | Descriptor: | de novo designed protein H4C2R | Authors: | Xu, Y, Liao, S, Chen, Q, Liu, H. | Deposit date: | 2020-11-12 | Release date: | 2021-12-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A backbone-centred energy function of neural networks for protein design. Nature, 602, 2022
|
|