8DKR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dkr by Molmil](/molmil-images/mine/8dkr) | |
6W6D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w6d by Molmil](/molmil-images/mine/6w6d) | Crystal Structure of Human Protein arginine N-methyltransferase 6 (PRMT6) in complex with SGC6870 inhibitor | Descriptor: | (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Halabelian, L, Zeng, H, Dong, A, Jin, J, Shen, Y, Kaniskan, H.U, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-16 | Release date: | 2020-04-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | A First-in-Class, Highly Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 6. J.Med.Chem., 64, 2021
|
|
7C83
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7c83 by Molmil](/molmil-images/mine/7c83) | Crystal structure of an integral membrane steroid 5-alpha-reductase PbSRD5A | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-oxo-5-alpha-steroid 4-dehydrogenase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Ren, R.B, Han, Y.F, Xiao, Q.J, Deng, D. | Deposit date: | 2020-05-28 | Release date: | 2021-01-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of steroid reductase SRD5A reveals conserved steroid reduction mechanism. Nat Commun, 12, 2021
|
|
6MX8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mx8 by Molmil](/molmil-images/mine/6mx8) | Crystal structure of anaplastic lymphoma kinase (ALK) bound by Brigatinib | Descriptor: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, ALK tyrosine kinase receptor | Authors: | Dougan, D.R, Zhou, T. | Deposit date: | 2018-10-30 | Release date: | 2018-12-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery of Brigatinib (AP26113), a Phosphine Oxide-Containing, Potent, Orally Active Inhibitor of Anaplastic Lymphoma Kinase. J. Med. Chem., 59, 2016
|
|
7SUS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sus by Molmil](/molmil-images/mine/7sus) | Crystal structure of Apelin receptor in complex with small molecule | Descriptor: | (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Apelin receptor, ... | Authors: | Xu, F, Yue, Y, Liu, L.E, Han, G.W, Hanson, M. | Deposit date: | 2021-11-18 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural insight into apelin receptor-G protein stoichiometry. Nat.Struct.Mol.Biol., 29, 2022
|
|
7T4J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t4j by Molmil](/molmil-images/mine/7t4j) | Crystal Structure of EGFR_D770_N771insNPG/V948R in complex with TAK-788 | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, Epidermal growth factor receptor, ... | Authors: | Skene, R.J, Lane, W, Hu, Y. | Deposit date: | 2021-12-10 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer. Bioorg.Med.Chem.Lett., 80, 2022
|
|
7T4I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t4i by Molmil](/molmil-images/mine/7t4i) | Crystal Structure of wild type EGFR in complex with TAK-788 | Descriptor: | Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | Authors: | Skene, R.J, Lane, W. | Deposit date: | 2021-12-10 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer. Bioorg.Med.Chem.Lett., 80, 2022
|
|
5K0M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5k0m by Molmil](/molmil-images/mine/5k0m) | Targeting the PRC2 complex through a novel protein-protein interaction inhibitor of EED | Descriptor: | (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine, Polycomb protein EED | Authors: | Jakob, C.G, Bigelow, L.J, Zhu, H, Sun, C. | Deposit date: | 2016-05-17 | Release date: | 2017-01-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex. Nat. Chem. Biol., 13, 2017
|
|
8JOP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jop by Molmil](/molmil-images/mine/8jop) | Crystal structure of the SARS-CoV-2 main protease in complex with 11a | Descriptor: | 3C-like proteinase nsp5, methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate | Authors: | Zeng, R, Liu, Y.Z, Wang, F.L, Yang, S.Y, Lei, J. | Deposit date: | 2023-06-08 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of benzodiazepine derivatives as a new class of covalent inhibitors of SARS-CoV-2 main protease. Bioorg.Med.Chem.Lett., 92, 2023
|
|
6CDN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cdn by Molmil](/molmil-images/mine/6cdn) | Crystal structure of cysteine-bound ferrous form of the crosslinked Cl-Tyr157 human cysteine dioxygenase | Descriptor: | CYSTEINE, Cysteine dioxygenase type 1, FE (II) ION, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2018-02-08 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.055 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
|
|
6BGM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bgm by Molmil](/molmil-images/mine/6bgm) | Crystal structure of ferrous form of the crosslinked human cysteine dioxygenase | Descriptor: | Cysteine dioxygenase type 1, FE (II) ION, GLYCEROL, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2017-10-28 | Release date: | 2017-11-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.206 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
|
|
6BPX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bpx by Molmil](/molmil-images/mine/6bpx) | Crystal structure of cysteine-bound ferrous form of the matured Cl2-Tyr157 human cysteine dioxygenase | Descriptor: | CYSTEINE, Cysteine dioxygenase type 1, FE (II) ION, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2017-11-26 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
|
|
5CPR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cpr by Molmil](/molmil-images/mine/5cpr) | The novel SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity | Descriptor: | 6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine, Histone-lysine N-methyltransferase SUV420H1, S-ADENOSYLMETHIONINE, ... | Authors: | Jakob, C.G, Upadhyay, A.K, Sun, C. | Deposit date: | 2015-07-21 | Release date: | 2017-01-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity. Nat. Chem. Biol., 13, 2017
|
|
6CDH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cdh by Molmil](/molmil-images/mine/6cdh) | Crystal structure of ferrous form of the Cl-Tyr157 human cysteine dioxygenase with both uncrosslinked and crosslinked cofactor | Descriptor: | Cysteine dioxygenase type 1, FE (II) ION, GLYCEROL, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2018-02-08 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.821 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
|
|
6BPS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bps by Molmil](/molmil-images/mine/6bps) | Crystal structure of cysteine-bound ferrous form of the uncrosslinked F2-Tyr157 human cysteine dioxygenase | Descriptor: | CYSTEINE, Cysteine dioxygenase type 1, FE (II) ION, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2017-11-26 | Release date: | 2018-07-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
|
|
6BPV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bpv by Molmil](/molmil-images/mine/6bpv) | Crystal structure of cysteine-bound ferrous form of the matured F2-Tyr157 human cysteine dioxygenase | Descriptor: | CYSTEINE, Cysteine dioxygenase type 1, FE (II) ION, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2017-11-26 | Release date: | 2018-07-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
|
|
6BGF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bgf by Molmil](/molmil-images/mine/6bgf) | Crystal structure of cysteine-bound ferrous form of the crosslinked human cysteine dioxygenase | Descriptor: | CYSTEINE, Cysteine dioxygenase type 1, FE (II) ION, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2017-10-28 | Release date: | 2017-12-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.251 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat.Chem.Biol., 14, 2018
|
|
7V3Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7v3z by Molmil](/molmil-images/mine/7v3z) | Structure of cannabinoid receptor type 1(CB1) | Descriptor: | 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol, CHOLESTEROL, FLAVIN MONONUCLEOTIDE, ... | Authors: | Liu, Z.J, Shen, L, Hua, T, Yao, D.Q, Wu, L.J. | Deposit date: | 2021-08-12 | Release date: | 2021-11-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.29 Å) | Cite: | A Genetically Encoded F-19 NMR Probe Reveals the Allosteric Modulation Mechanism of Cannabinoid Receptor 1. J.Am.Chem.Soc., 143, 2021
|
|
6BPT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bpt by Molmil](/molmil-images/mine/6bpt) | Crystal structure of ferrous form of the uncrosslinked F2-Tyr157 human cysteine dioxygenase | Descriptor: | Cysteine dioxygenase type 1, FE (II) ION, GLYCEROL, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2017-11-26 | Release date: | 2018-07-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.402 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
|
|
6BPW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bpw by Molmil](/molmil-images/mine/6bpw) | Crystal structure of ferrous form of the Cl2-Tyr157 human cysteine dioxygenase with both uncrosslinked and crosslinked cofactor | Descriptor: | Cysteine dioxygenase type 1, FE (II) ION, GLYCEROL, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2017-11-26 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
|
|
6BPU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bpu by Molmil](/molmil-images/mine/6bpu) | Crystal structure of ferrous form of the F2-Tyr157 human cysteine dioxygenase with both uncrosslinked and crosslinked cofactor | Descriptor: | Cysteine dioxygenase type 1, FE (II) ION, GLYCEROL, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2017-11-26 | Release date: | 2018-07-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
|
|
6OGN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ogn by Molmil](/molmil-images/mine/6ogn) | Crystal structure of mouse protein arginine methyltransferase 7 in complex with SGC8158 chemical probe | Descriptor: | 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine, Protein arginine N-methyltransferase 7, UNKNOWN ATOM OR ION, ... | Authors: | Halabelian, L, Dong, A, Zeng, H, Li, Y, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2019-04-03 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Pharmacological inhibition of PRMT7 links arginine monomethylation to the cellular stress response. Nat Commun, 11, 2020
|
|
8F4Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8f4y by Molmil](/molmil-images/mine/8f4y) | Crystal Structure of SARS-CoV-2 2'-O-Methyltransferase in Complex with Compound 5a covalently bound to nsp16 and nsp10 | Descriptor: | 2'-O-methyltransferase, 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol, 4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol, ... | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2022-11-11 | Release date: | 2023-10-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of a Druggable, Cryptic Pocket in SARS-CoV-2 nsp16 Using Allosteric Inhibitors. Acs Infect Dis., 9, 2023
|
|
8F4S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8f4s by Molmil](/molmil-images/mine/8f4s) | Crystal Structure of the SARS-CoV-2 2'-O-Methyltransferase with Compound 5a bound to the Cryptic Pocket of nsp16 | Descriptor: | 2'-O-methyltransferase, 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol, FORMIC ACID, ... | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2022-11-11 | Release date: | 2023-10-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of a Druggable, Cryptic Pocket in SARS-CoV-2 nsp16 Using Allosteric Inhibitors. Acs Infect Dis., 9, 2023
|
|
8PUX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pux by Molmil](/molmil-images/mine/8pux) | TEAD2 with a covalent inhibitor | Descriptor: | MYRISTIC ACID, Transcriptional enhancer factor TEF-4, ~{N}-[2-[(3-pentoxyphenyl)amino]phenyl]propanamide | Authors: | Guichou, J.F, Gelin, M, Allemand, F. | Deposit date: | 2023-07-17 | Release date: | 2023-12-13 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Development of HC-258, a Covalent Acrylamide TEAD Inhibitor That Reduces Gene Expression and Cell Migration. Acs Med.Chem.Lett., 14, 2023
|
|