8VHM
 
 | | Structure of DHODH in Complex with Fragment 2 | | Descriptor: | ACETATE ION, CHLORIDE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-01-02 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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9BKN
 | | DHODH in complex with Ligand 16 | | Descriptor: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 2024
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9BKO
 | | DHODH in complex with Ligand 26 | | Descriptor: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 2024
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8XKL
 | | Structure of ACPII-CCPII from cryptophyte algae | | Descriptor: | (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, ... | | Authors: | Li, X.Y, Mao, Z.Y, Shen, J.R, Han, G.Y. | | Deposit date: | 2023-12-23 | | Release date: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.84 Å) | | Cite: | Structure and distinct supramolecular organization of a PSII-ACPII dimer from a cryptophyte alga Chroomonas placoidea.
Nat Commun, 15, 2024
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7N1R
 | | A novel and unique ATP hydrolysis to AMP by a human Hsp70 BiP | | Descriptor: | ADENOSINE MONOPHOSPHATE, DI(HYDROXYETHYL)ETHER, Endoplasmic reticulum chaperone BiP, ... | | Authors: | Yang, J, Musayev, F, Liu, Q. | | Deposit date: | 2021-05-28 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | A novel and unique ATP hydrolysis to AMP by a human Hsp70 Binding immunoglobin protein (BiP).
Protein Sci., 31, 2022
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8IWH
 | | Structure and characteristics of a photosystem II supercomplex containing monomeric LHCX and dimeric FCPII antennae from the diatom Thalassiosira pseudonana | | Descriptor: | (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol, (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol, (3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'- yl acetate, ... | | Authors: | Feng, Y, Li, Z.H, Wang, W.D, Shen, J.R. | | Deposit date: | 2023-03-30 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | Structure of a diatom photosystem II supercomplex containing a member of Lhcx family and dimeric FCPII.
Sci Adv, 9, 2023
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8J1V
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4XV3
 | | B-Raf Kinase V600E oncogenic mutant in complex with PLX7922 | | Descriptor: | N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide, Serine/threonine-protein kinase B-raf | | Authors: | Zhang, Y, Zhang, C. | | Deposit date: | 2015-01-26 | | Release date: | 2015-10-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | RAF inhibitors that evade paradoxical MAPK pathway activation.
Nature, 526, 2015
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4XV1
 | | B-Raf Kinase V600E oncogenic mutant in complex with PLX7904 | | Descriptor: | N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide, Serine/threonine-protein kinase B-raf | | Authors: | Zhang, Y, Zhang, C. | | Deposit date: | 2015-01-26 | | Release date: | 2015-10-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | RAF inhibitors that evade paradoxical MAPK pathway activation.
Nature, 526, 2015
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8J1T
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4XV2
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5E06
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5E05
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4C13
 | | x-ray crystal structure of Staphylococcus aureus MurE with UDP-MurNAc- Ala-Glu-Lys | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Ruane, K.M, Roper, D.I, Fulop, V, Barreteau, H, Boniface, A, Dementin, S, Blanot, D, Mengin-Lecreulx, D, Gobec, S, Dessen, A, Dowson, C.G, Lloyd, A.J. | | Deposit date: | 2013-08-09 | | Release date: | 2013-10-02 | | Last modified: | 2021-03-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a first-in-class CDK2 selective degrader for AML differentiation therapy.
Nat.Chem.Biol., 2021
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4HKF
 | | Crystal structure of Danio rerio MEC-17 catalytic domain in complex with acetyl-CoA | | Descriptor: | ACETYL COENZYME *A, Alpha-tubulin N-acetyltransferase, SULFATE ION | | Authors: | Li, W, Zhong, C, Sun, B, Xu, S, Zhang, T, Ding, J. | | Deposit date: | 2012-10-15 | | Release date: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular basis of the acetyltransferase activity of MEC-17 towards alpha- tubulin
Cell Res., 22, 2012
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7DNU
 | | mRNA-decapping enzyme g5Rp with inhibitor insp6 complex | | Descriptor: | INOSITOL HEXAKISPHOSPHATE, mRNA-decapping protein g5R | | Authors: | Yang, Y, Chen, C, Li, L, Li, X.H, Su, D. | | Deposit date: | 2020-12-10 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.245 Å) | | Cite: | Structural Insight into Molecular Inhibitory Mechanism of InsP 6 on African Swine Fever Virus mRNA-Decapping Enzyme g5Rp.
J.Virol., 96, 2022
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7DNT
 | | mRNA-decapping enzyme g5Rp | | Descriptor: | mRNA-decapping protein g5R | | Authors: | Yang, Y, Chen, C, Li, L, Li, X.H, Su, D. | | Deposit date: | 2020-12-10 | | Release date: | 2022-03-09 | | Last modified: | 2022-12-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Insight into Molecular Inhibitory Mechanism of InsP 6 on African Swine Fever Virus mRNA-Decapping Enzyme g5Rp.
J.Virol., 96, 2022
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4LKO
 | | Crystal structure of human DPP-IV in complex with BMS-744891 | | Descriptor: | 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one, Dipeptidyl peptidase 4 | | Authors: | Klei, H.E. | | Deposit date: | 2013-07-08 | | Release date: | 2013-09-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
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4QS7
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4QXO
 | | Crystal structure of hSTING(group2) in complex with DMXAA | | Descriptor: | (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid, Stimulator of interferon genes protein | | Authors: | Gao, P, Patel, D.J. | | Deposit date: | 2014-07-21 | | Release date: | 2014-09-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Binding-Pocket and Lid-Region Substitutions Render Human STING Sensitive to the Species-Specific Drug DMXAA.
Cell Rep, 8, 2014
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4QXR
 | | Crystal structure of hSTING(S162A/G230I/Q266I) in complex with DMXAA | | Descriptor: | (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid, SULFATE ION, Stimulator of interferon genes protein | | Authors: | Gao, P, Patel, D.J. | | Deposit date: | 2014-07-21 | | Release date: | 2014-09-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Binding-Pocket and Lid-Region Substitutions Render Human STING Sensitive to the Species-Specific Drug DMXAA.
Cell Rep, 8, 2014
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4QS9
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4QXQ
 | | Crystal structure of hSTING(S162A/Q266I) in complex with DMXAA | | Descriptor: | (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid, SULFATE ION, Stimulator of interferon genes protein | | Authors: | Gao, P, Patel, D.J. | | Deposit date: | 2014-07-21 | | Release date: | 2014-09-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Binding-Pocket and Lid-Region Substitutions Render Human STING Sensitive to the Species-Specific Drug DMXAA.
Cell Rep, 8, 2014
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4QS8
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4QXP
 | | Crystal structure of hSTING(G230I) in complex with DMXAA | | Descriptor: | (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid, Stimulator of interferon genes protein | | Authors: | Gao, P, Patel, D.J. | | Deposit date: | 2014-07-21 | | Release date: | 2014-09-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Binding-Pocket and Lid-Region Substitutions Render Human STING Sensitive to the Species-Specific Drug DMXAA.
Cell Rep, 8, 2014
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