7LAW
 
 | | crystal structure of GITR complex with GITR-L | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Tumor necrosis factor ligand superfamily member 18, Tumor necrosis factor receptor superfamily member 18 | | Authors: | Longenecker, K.L, Rogers, B, Bigelow, L, Judge, R.A, Alvarez, H. | | Deposit date: | 2021-01-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.752 Å) | | Cite: | An anti-PD-1-GITR-L bispecific agonist induces GITR clustering-mediated T cell activation for cancer immunotherapy.
Nat Cancer, 3, 2022
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7DNC
 | | Crystal structure of EV71 3C proteinase in complex with a novel inhibitor | | Descriptor: | 3C protease, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | | Deposit date: | 2020-12-09 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2.
J.Med.Chem., 65, 2022
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8DTX
 | | Crystal structure of SARS-CoV-2 spike stem helix peptide in complex with neutralizing antibody COV89-22 | | Descriptor: | COV89-22 heavy chain, COV89-22 light chain, Spike protein S2' stem helix peptide | | Authors: | Lin, T.H, Lee, C.C.D, Wilson, I.A. | | Deposit date: | 2022-07-26 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Rare, convergent antibodies targeting the stem helix broadly neutralize diverse betacoronaviruses.
Cell Host Microbe, 31, 2023
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8DTR
 | | Crystal structure of SARS-CoV-2 spike stem helix peptide in complex with neutralizing antibody COV30-14 | | Descriptor: | COV30-14 heavy chain, COV30-14 light chain, Spike protein S2' stem helix peptide | | Authors: | Lee, C.C.D, Lin, T.H, Wilson, I.A. | | Deposit date: | 2022-07-26 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Rare, convergent antibodies targeting the stem helix broadly neutralize diverse betacoronaviruses.
Cell Host Microbe, 31, 2023
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8DTT
 | | Crystal structure of SARS-CoV-2 spike stem helix peptide in complex with neutralizing antibody COV93-03 | | Descriptor: | COV93-03 heavy chain, COV93-03 light chain, Spike protein S2' stem helix peptide | | Authors: | Lee, C.C.D, Lin, T.H, Wilson, I.A. | | Deposit date: | 2022-07-26 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Rare, convergent antibodies targeting the stem helix broadly neutralize diverse betacoronaviruses.
Cell Host Microbe, 31, 2023
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5HLN
 | | X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH CHIR99021 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHIR99021, Glycogen synthase kinase-3 beta, ... | | Authors: | White, A, Lakshminarasimhan, D, Nadupalli, A, Suto, R.K. | | Deposit date: | 2016-01-15 | | Release date: | 2016-05-25 | | Last modified: | 2016-07-27 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Inhibitors of Glycogen Synthase Kinase 3 with Exquisite Kinome-Wide Selectivity and Their Functional Effects.
Acs Chem.Biol., 11, 2016
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5WPI
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8TBH
 | | Tricomplex of RMC-7977, KRAS G12R, and CypA | | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Bar Ziv, T, Zhang, D, Tomlinson, A.C.A, Knox, J.E, Yano, J.K. | | Deposit date: | 2023-06-28 | | Release date: | 2024-02-07 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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6PNY
 | | X-ray Structure of Flpp3 | | Descriptor: | Flpp3 | | Authors: | Zook, J.D, Shekhar, M, Hansen, D.T, Conrad, C, Grant, T.D, Gupta, C, White, T, Barty, A, Basu, S, Zhao, Y, Zatsepin, N.A, Ishchenko, A, Batyuk, A, Gati, C, Li, C, Galli, L, Coe, J, Hunter, M, Liang, M, Weierstall, U, Nelson, G, James, D, Stauch, B, Craciunescu, F, Thifault, D, Liu, W, Cherezov, V, Singharoy, A, Fromme, P. | | Deposit date: | 2019-07-03 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | XFEL and NMR Structures of Francisella Lipoprotein Reveal Conformational Space of Drug Target against Tularemia.
Structure, 28, 2020
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8FXB
 | | SARS-CoV-2 XBB.1 spike RBD bound to the human ACE2 ectodomain and the S309 neutralizing antibody Fab fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, S309 Heavy chain, ... | | Authors: | Park, Y.J, Seattle Structural Genomics Center for Infectious Disease (SSGCID), Veesler, D. | | Deposit date: | 2023-01-24 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Neutralization, effector function and immune imprinting of Omicron variants.
Nature, 621, 2023
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8FXC
 | | SARS-CoV-2 BQ.1.1 spike RBD bound to the human ACE2 ectodomain and the S309 neutralizing antibody Fab fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, S309 Heavy chain, ... | | Authors: | Park, Y.J, Seattle Structural Genomics Center for Infectious Disease (SSGCID), Veesler, D. | | Deposit date: | 2023-01-24 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Neutralization, effector function and immune imprinting of Omicron variants.
Nature, 621, 2023
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4WWP
 | | Crystal structure of human PI3K-gamma in complex with pyridinylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine | | Descriptor: | GLYCEROL, N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, ... | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2014-11-11 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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4RZD
 | | Crystal Structure of a PreQ1 Riboswitch | | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, PreQ1-III Riboswitch (Class 3) | | Authors: | Wedekind, J.E, Liberman, J.A, Salim, M. | | Deposit date: | 2014-12-20 | | Release date: | 2015-07-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural analysis of a class III preQ1 riboswitch reveals an aptamer distant from a ribosome-binding site regulated by fast dynamics.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5OX5
 | | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with CCT6, a GSK1278863-related compound | | Descriptor: | (6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)glycine, BICARBONATE ION, Egl nine homolog 1, ... | | Authors: | Chowdhury, R, Thinnes, C.C, Schofield, C.J. | | Deposit date: | 2017-09-06 | | Release date: | 2017-10-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.251 Å) | | Cite: | Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials.
Chem Sci, 8, 2017
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4WWN
 | | Crystal structure of human PI3K-gamma in complex with (S)-N-(1-(7-fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine AMG319 inhibitor | | Descriptor: | N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2014-11-11 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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4WWO
 | | Crystal structure of human PI3K-gamma in complex with phenylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine | | Descriptor: | N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2014-11-11 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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6RLN
 | | Crystal structure of RIP1 kinase in complex with GSK3145095 | | Descriptor: | Receptor-interacting serine/threonine-protein kinase 1, ~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide | | Authors: | Thorpe, J.H, Harris, P.A. | | Deposit date: | 2019-05-02 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Identification of a RIP1 Kinase Inhibitor Clinical Candidate (GSK3145095) for the Treatment of Pancreatic Cancer.
Acs Med.Chem.Lett., 10, 2019
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8CGO
 | | Structure of human butyrylcholinesterase in complex with N-{[2-(benzyloxy)-3-methoxyphenyl]methyl}-N-[3-(2-fluorophenyl)propyl]cyclobutanamine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Pidany, F, Korabecny, J, Cahlikova, L, Nachon, F. | | Deposit date: | 2023-02-06 | | Release date: | 2023-06-14 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Highly selective butyrylcholinesterase inhibitors related to Amaryllidaceae alkaloids - Design, synthesis, and biological evaluation.
Eur.J.Med.Chem., 252, 2023
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7UD7
 | | Crystal structure of deoxygenated hemoglobin in complex with 5HMF-NO at 1.8 Angstrom | | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Donkor, A.K, Musayev, F.N, Safo, M.K. | | Deposit date: | 2022-03-18 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, and Antisickling Investigation of a Nitric Oxide-Releasing Prodrug of 5HMF for the Treatment of Sickle Cell Disease.
Biomolecules, 12, 2022
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7UD8
 | | Crystal structure of carbon monoxy Hemoglobin in complex with 5HMF at 1.8 Angstrom | | Descriptor: | (5-methylfuran-2-yl)methanol, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Donkor, A.K, Musayev, F.N, Safo, M.S. | | Deposit date: | 2022-03-18 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, and Antisickling Investigation of a Nitric Oxide-Releasing Prodrug of 5HMF for the Treatment of Sickle Cell Disease.
Biomolecules, 12, 2022
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8H0N
 | | Crystal structure of the human METTL1-WDR4 complex | | Descriptor: | tRNA (guanine-N(7)-)-methyltransferase, tRNA (guanine-N(7)-)-methyltransferase non-catalytic subunit WDR4 | | Authors: | Jin, X.H, Guan, Z.Y, Gong, Z, Zhang, D.L. | | Deposit date: | 2022-09-30 | | Release date: | 2023-07-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insight into how WDR4 promotes the tRNA N7-methylguanosine methyltransferase activity of METTL1.
Cell Discov, 9, 2023
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8HID
 | | HUMAN ERYTHROCYTE CATALSE COMPLEXED WITH BT-Br | | Descriptor: | (~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol, Catalase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2022-11-19 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A catalase inhibitor: Targeting the NADPH-binding site for castration-resistant prostate cancer therapy.
Redox Biol, 63, 2023
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7VZF
 | | Cryo-EM structure of amyloid fibril formed by full-length human SOD1 | | Descriptor: | Superoxide dismutase [Cu-Zn] | | Authors: | Wang, L.Q, Ma, Y.Y, Yuan, H.Y, Zhao, K, Zhang, M.Y, Wang, Q, Huang, X, Xu, W.C, Chen, J, Li, D, Zhang, D.L, Zou, L.Y, Yin, P, Liu, C, Liang, Y. | | Deposit date: | 2021-11-16 | | Release date: | 2022-06-29 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | Cryo-EM structure of an amyloid fibril formed by full-length human SOD1 reveals its conformational conversion.
Nat Commun, 13, 2022
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7W3Z
 | | Cryo-EM Structure of Human Gastrin Releasing Peptide Receptor in complex with the agonist Gastrin Releasing Peptide and Gq heterotrimers | | Descriptor: | Gastrin Releasing Peptide PRGNHWAVGHLM(NH2), 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: | Zhan, Y, Peng, S, Zhang, H. | | Deposit date: | 2021-11-26 | | Release date: | 2023-02-22 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structures of human gastrin-releasing peptide receptors bound to antagonist and agonist for cancer and itch therapy.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7W40
 | | Cryo-EM Structure of Human Gastrin Releasing Peptide Receptor in complex with the agonist Bombesin (6-14) [D-Phe6, beta-Ala11, Phe13, Nle14] and Gq heterotrimers | | Descriptor: | Bombesin, 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: | Zhan, Y, Peng, S, Zhang, H. | | Deposit date: | 2021-11-26 | | Release date: | 2023-02-22 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structures of human gastrin-releasing peptide receptors bound to antagonist and agonist for cancer and itch therapy.
Proc.Natl.Acad.Sci.USA, 120, 2023
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