8EFO
| PZM21-bound mu-opioid receptor-Gi complex | Descriptor: | CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Zhuang, Y, Wang, Y, Guo, S, Zhou, X.E, Rao, Q, He, X, He, B, Liu, J, Zhou, Q, Wang, X, Liu, W, Jiang, X, Yang, D, Chen, X, Jiang, Y, Jiang, H, Shen, J, Melcher, K, Wang, M, Xie, X, Xu, H.E. | Deposit date: | 2022-09-08 | Release date: | 2022-11-09 | Last modified: | 2022-11-30 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Molecular recognition of morphine and fentanyl by the human mu-opioid receptor. Cell, 185, 2022
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8EFL
| SR17018-bound mu-opioid receptor-Gi complex | Descriptor: | 5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Zhuang, Y, Wang, Y, Guo, S, Zhou, X.E, Rao, Q, He, X, He, B, Liu, J, Zhou, Q, Wang, X, Liu, W, Jiang, X, Yang, D, Chen, X, Jiang, Y, Jiang, H, Shen, J, Melcher, K, Wang, M, Xie, X, Xu, H.E. | Deposit date: | 2022-09-08 | Release date: | 2022-11-09 | Last modified: | 2022-11-30 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Molecular recognition of morphine and fentanyl by the human mu-opioid receptor. Cell, 185, 2022
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8QJR
| BRG1 bromodomain in complex with VBC via compound 17 | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[4-[(1R,5S)-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, CHLORIDE ION, Elongin-B, ... | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | Deposit date: | 2023-09-13 | Release date: | 2024-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.17 Å) | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models. J.Med.Chem., 67, 2024
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6SLW
| Fragment AZ-004 binding at the TAZpS89/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 4-methyl-5-phenyl-thiophene-2-carboximidamide, WW domain-containing transcription regulator protein 1 | Authors: | Ottmann, C, Wolter, M, Guillory, X, Leysen, S, Genet, S, Somsen, B, Patel, J, Castaldi, P. | Deposit date: | 2019-08-20 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
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6RP6
| Fragment AZ-019 binding at the TAZpS89/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 4-phenyl-5-(piperidin-4-ylmethyl)thiophene-2-carboximidamide, CALCIUM ION, ... | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-05-14 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.885 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
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6SIO
| Fragment AZ-017 binding at the p53pT387/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 5-methyl-4-phenyl-thiophene-2-carboximidamide, CHLORIDE ION, ... | Authors: | Leysen, S, Wolter, M, Guillory, X, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-08-10 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.60418 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
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8QJT
| BRM (SMARCA2) Bromodomain in complex with ligand 10 | Descriptor: | 2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol, CHLORIDE ION, Probable global transcription activator SNF2L2, ... | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | Deposit date: | 2023-09-13 | Release date: | 2024-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.568 Å) | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models. J.Med.Chem., 67, 2024
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8QJS
| VHL/Elongin B/Elongin C complex with compound 155 | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | Deposit date: | 2023-09-13 | Release date: | 2024-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.191 Å) | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models. J.Med.Chem., 67, 2024
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6U0D
| Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0590 | Descriptor: | Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea | Authors: | Leonard, P.G, Joseph, S. | Deposit date: | 2019-08-14 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Discovery, X-ray Crystallography, and Anti-inflammatory Activity of Bromodomain-containing Protein 4 (BRD4) BD1 Inhibitors Targeting a Distinct New Binding Site J. Med. Chem., 2022
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4RZG
| Crystal Structure Analysis of the DNPA-bounded NUR77 Ligand binding Domain | Descriptor: | GLYCEROL, Nuclear receptor subfamily 4 group A member 1, pentyl (3,5-dihydroxy-2-nonanoylphenyl)acetate | Authors: | Li, F, Tian, X, Li, A, Li, L, Liu, Y, Chen, H, Wu, Q, Lin, T. | Deposit date: | 2014-12-21 | Release date: | 2015-03-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Impeding the interaction between Nur77 and p38 reduces LPS-induced inflammation. Nat.Chem.Biol., 11, 2015
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5KE0
| Discovery of 1-1H-Pyrazolo 4,3-c pyridine-6-yl urea Inhibitors of Extracellular Signal Regulated Kinase ERK for the Treatment of Cancers | Descriptor: | 1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Hruza, A, Lim, J. | Deposit date: | 2016-06-09 | Release date: | 2016-07-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Discovery of 1-(1H-Pyrazolo[4,3-c]pyridin-6-yl)urea Inhibitors of Extracellular Signal-Regulated Kinase (ERK) for the Treatment of Cancers. J.Med.Chem., 59, 2016
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6SM8
| Human jak1 kinase domain in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile, Tyrosine-protein kinase JAK1 | Authors: | Read, J.A, Steuber, H. | Deposit date: | 2019-08-21 | Release date: | 2020-04-29 | Last modified: | 2020-05-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor. J.Med.Chem., 63, 2020
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6SMB
| Human jak1 kinase domain in complex with inhibitor | Descriptor: | Tyrosine-protein kinase JAK1, ~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide | Authors: | Read, J.A, Steuber, H. | Deposit date: | 2019-08-21 | Release date: | 2020-04-29 | Last modified: | 2020-05-27 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor. J.Med.Chem., 63, 2020
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6M1K
| USP7 in complex with a novel inhibitor | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate | Authors: | Liu, S.J, Zhou, X.Y, Li, M.L, Sun, H.B, Wen, X.A. | Deposit date: | 2020-02-26 | Release date: | 2021-03-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.255 Å) | Cite: | N-benzylpiperidinol derivatives as novel USP7 inhibitors: Structure-activity relationships and X-ray crystallographic studies. Eur.J.Med.Chem., 199, 2020
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4V1P
| BTN3 Structure | Descriptor: | BUTYROPHILIN SUBFAMILY 3 MEMBER A1 | Authors: | James, L.C. | Deposit date: | 2014-09-30 | Release date: | 2015-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Activation of Human Gammadelta T Cells by Cytosolic Interactions of Btn3A1 with Soluble Phosphoantigens and the Cytoskeletal Adaptor Periplakin. J.Immunol., 194, 2015
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6LNK
| Candida albicans Fructose-1,6-bisphosphate aldolase | Descriptor: | 1,2-ETHANEDIOL, Fructose-bisphosphate aldolase, ZINC ION | Authors: | Huang, Y, Cao, H, Ren, Y, Wan, J. | Deposit date: | 2019-12-30 | Release date: | 2020-12-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.639 Å) | Cite: | Structure-Guided Discovery of the Novel Covalent Allosteric Site and Covalent Inhibitors of Fructose-1,6-Bisphosphate Aldolase to Overcome the Azole Resistance of Candidiasis. J.Med.Chem., 65, 2022
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4WZF
| Crystal structural basis for Rv0315, an immunostimulatory antigen and pseudo beta-1, 3-glucanase of Mycobacterium tuberculosis | Descriptor: | 1,2-ETHANEDIOL, 1,3-beta-glucanase, CALCIUM ION | Authors: | Dong, W.Y, Fu, Z.F, Peng, G.Q. | Deposit date: | 2014-11-19 | Release date: | 2015-12-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.699 Å) | Cite: | Crystal structural basis for Rv0315, an immunostimulatory antigen and inactive beta-1,3-glucanase of Mycobacterium tuberculosis. Sci Rep, 5, 2015
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6LNL
| ASFV core shell protein p15 | Descriptor: | 60 kDa polyprotein | Authors: | Guo, F, Shi, Y, Peng, G. | Deposit date: | 2019-12-30 | Release date: | 2020-12-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9286 Å) | Cite: | The structural basis of African swine fever virus core shell protein p15 binding to DNA. Faseb J., 35, 2021
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8DY6
| Vaccine elicited Antibody MU89+S27Y bound to CH848.D949.10.17_N133D_N138T.DS.SOSIP.664 HIV-1 Env trimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Stalls, V, Acharya, P. | Deposit date: | 2022-08-03 | Release date: | 2023-04-19 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (4.32 Å) | Cite: | Mutation-guided vaccine design: A process for developing boosting immunogens for HIV broadly neutralizing antibody induction. Cell Host Microbe, 32, 2024
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8DTO
| Vaccine elicited Antibody MU89 bound to CH848.D949.10.17_N133D_N138T.DS.SOSIP.664 HIV-1 Env trimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Stalls, V, Acharya, P. | Deposit date: | 2022-07-26 | Release date: | 2023-04-19 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.57 Å) | Cite: | Mutation-guided vaccine design: A process for developing boosting immunogens for HIV broadly neutralizing antibody induction. Cell Host Microbe, 32, 2024
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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
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3EQB
| X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Ohren, J.F, Pavlovsky, A, Zhang, E. | Deposit date: | 2008-09-30 | Release date: | 2008-11-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | 2-Alkylamino- and alkoxy-substituted 2-amino-1,3,4-oxadiazoles-O-Alkyl benzohydroxamate esters replacements retain the desired inhibition and selectivity against MEK (MAP ERK kinase). Bioorg.Med.Chem.Lett., 18, 2008
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6LRX
| Marsupenaeus japonicus ferritin mutant(T158H) | Descriptor: | FE (III) ION, Ferritin, NICKEL (II) ION | Authors: | Zhao, G, Tan, X. | Deposit date: | 2020-01-16 | Release date: | 2020-11-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Converting histidine-induced 3D protein arrays in crystals into their 3D analogues in solution by metal coordination cross-linking. Commun Chem, 2020
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6LS2
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6LRW
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