8IL3
 
 | | Cryo-EM structure of CD38 in complex with FTL004 | | Descriptor: | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, Heavy chain, Light chain | | Authors: | Yang, J, Wang, Y, Zhang, G. | | Deposit date: | 2023-03-01 | | Release date: | 2023-03-29 | | Method: | ELECTRON MICROSCOPY (3.86 Å) | | Cite: | FTL004, an anti-CD38 mAb with negligible RBC binding and enhanced pro-apoptotic activity, is a novel candidate for treatments of multiple myeloma and non-Hodgkin lymphoma.
J Hematol Oncol, 15, 2022
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7YOX
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6P7G
 | | The co-crystal structure of BRAF(V600E) with PHI1 | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Agianian, B, Gavathiotis, E. | | Deposit date: | 2019-06-05 | | Release date: | 2020-09-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Inhibitors of BRAF dimers using an allosteric site.
Nat Commun, 11, 2020
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5XS5
 | | Structure of Coxsackievirus A6 (CVA6) virus procapsid particle | | Descriptor: | Genome polyprotein | | Authors: | Zheng, Q.B, He, M.Z, Xu, L.F, Yu, H, Cheng, T, Li, S.W. | | Deposit date: | 2017-06-12 | | Release date: | 2017-09-27 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Atomic structures of Coxsackievirus A6 and its complex with a neutralizing antibody
Nat Commun, 8, 2017
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6LI3
 | | cryo-EM structure of GPR52-miniGs-NB35 | | Descriptor: | G-protein coupled receptor 52, 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: | Li, M, Wang, N, Xu, F, Wu, J, Lei, M. | | Deposit date: | 2019-12-10 | | Release date: | 2020-02-26 | | Last modified: | 2020-03-18 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | Structural basis of ligand recognition and self-activation of orphan GPR52.
Nature, 579, 2020
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6P3D
 | | The co-crystal structure of BRAF(V600E) with ponatinib | | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, AMMONIUM ION, ... | | Authors: | Agianian, B, Gavathiotis, E. | | Deposit date: | 2019-05-23 | | Release date: | 2020-09-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Inhibitors of BRAF dimers using an allosteric site.
Nat Commun, 11, 2020
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6XM2
 | | The structure of the 4A11.v7 antibody in complex with human TGFb2 | | Descriptor: | 4A11.v7 heavy chain Fab (VH-CH1) IgG1 humanized, 4A11.v7 kappa light chain Fab (VL-CL) humanized, Transforming growth factor beta-2 | | Authors: | Lupardus, P.J, Yin, J.P. | | Deposit date: | 2020-06-29 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | TGF beta 2 and TGF beta 3 isoforms drive fibrotic disease pathogenesis.
Sci Transl Med, 13, 2021
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7S4G
 | | Fab fragment bound to the Cter peptide of Ly6G6D | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, Lymphocyte antigen 6 complex locus protein G6d, ... | | Authors: | Rouge, L, Lupardus, P. | | Deposit date: | 2021-09-08 | | Release date: | 2022-04-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel Anti-LY6G6D/CD3 T-Cell-Dependent Bispecific Antibody for the Treatment of Colorectal Cancer.
Mol.Cancer Ther., 21, 2022
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6KZE
 | | The crystal structue of PDE10A complexed with 4d | | Descriptor: | 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Yang, Y, Zhang, S, Zhou, Q, Huang, Y.-Y, Guo, L, Luo, H.-B. | | Deposit date: | 2019-09-24 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.50003481 Å) | | Cite: | Novel Potent and Highly Selective Benzoimidazole-based Phosphodiesterase 10 Inhibitors with Improved Solubility and Pharmacokinetic Properties for the Treatment of Pulmonary Arterial Hypertension
To Be Published
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4MPA
 | | Crystal structure of NHERF1-CXCR2 signaling complex in P21 space group | | Descriptor: | ACETIC ACID, CHLORIDE ION, Na(+)/H(+) exchange regulatory cofactor NHE-RF1, ... | | Authors: | Jiang, Y, Lu, G, Wu, Y, Brunzelle, J, Sirinupong, N, Li, C, Yang, Z. | | Deposit date: | 2013-09-12 | | Release date: | 2014-01-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.097 Å) | | Cite: | New Conformational State of NHERF1-CXCR2 Signaling Complex Captured by Crystal Lattice Trapping.
Plos One, 8, 2013
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6LI1
 | | Crystal structure of GPR52 ligand free form with flavodoxin fusion | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera of G-protein coupled receptor 52 and Flavodoxin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Luo, Z.P, Lin, X, Xu, F, Han, G.W. | | Deposit date: | 2019-12-10 | | Release date: | 2020-02-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis of ligand recognition and self-activation of orphan GPR52.
Nature, 579, 2020
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6LI0
 | | Crystal structure of GPR52 in complex with agonist c17 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CITRATE ANION, Chimera of G-protein coupled receptor 52 and Flavodoxin, ... | | Authors: | Luo, Z.P, Lin, X, Xu, F, Han, G.W. | | Deposit date: | 2019-12-10 | | Release date: | 2020-02-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis of ligand recognition and self-activation of orphan GPR52.
Nature, 579, 2020
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6LI2
 | | Crystal structure of GPR52 ligand free form with rubredoxin fusion | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera of G-protein coupled receptor 52 and Rubredoxin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Luo, Z.P, Lin, X, Xu, F, Han, G.W. | | Deposit date: | 2019-12-10 | | Release date: | 2020-02-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis of ligand recognition and self-activation of orphan GPR52.
Nature, 579, 2020
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4WV1
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7BUY
 | | The crystal structure of COVID-19 main protease in complex with carmofur | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, hexylcarbamic acid | | Authors: | Zhao, Y, Zhang, B, Jin, Z, Liu, X, Yang, H, Rao, Z. | | Deposit date: | 2020-04-08 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur.
Nat.Struct.Mol.Biol., 27, 2020
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5QTT
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
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5QTU
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
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5QTW
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTV
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTX
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTY
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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8HL2
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8HL5
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8HL4
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7C00
 | | Crystal structure of the SRCR domain of human SCARA5. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Scavenger receptor class A member 5 | | Authors: | Yu, B, He, Y. | | Deposit date: | 2020-04-29 | | Release date: | 2020-09-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interactions of ferritin with scavenger receptor class A members.
J.Biol.Chem., 295, 2020
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