7C01
 
 | | Molecular basis for a potent human neutralizing antibody targeting SARS-CoV-2 RBD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CB6 heavy chain, CB6 light chain, ... | | Authors: | Shi, R, Qi, J, Wang, Q, Gao, F.G, Yan, J. | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | A human neutralizing antibody targets the receptor-binding site of SARS-CoV-2.
Nature, 584, 2020
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7KHJ
 | | Crystal structure of KIT kinase domain with a small molecule inhibitor, PLX8512 in the DFG-in state | | Descriptor: | 2-phenyl-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine, Mast/stem cell growth factor receptor Kit | | Authors: | Zhang, Y. | | Deposit date: | 2020-10-21 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Association of Combination of Conformation-Specific KIT Inhibitors With Clinical Benefit in Patients With Refractory Gastrointestinal Stromal Tumors: A Phase 1b/2a Nonrandomized Clinical Trial.
Jama Oncol, 7, 2021
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7KHK
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7KHG
 | | Crystal structure of KIT kinase domain with a small molecule inhibitor, PLX3397 | | Descriptor: | 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine, Mast/stem cell growth factor receptor Kit | | Authors: | Zhang, Y. | | Deposit date: | 2020-10-21 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Association of Combination of Conformation-Specific KIT Inhibitors With Clinical Benefit in Patients With Refractory Gastrointestinal Stromal Tumors: A Phase 1b/2a Nonrandomized Clinical Trial.
Jama Oncol, 7, 2021
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7BZ5
 | | Structure of COVID-19 virus spike receptor-binding domain complexed with a neutralizing antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of B38, Light chain of B38, ... | | Authors: | Wu, Y, Qi, J, Gao, F. | | Deposit date: | 2020-04-26 | | Release date: | 2020-05-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A noncompeting pair of human neutralizing antibodies block COVID-19 virus binding to its receptor ACE2.
Science, 368, 2020
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6IEG
 | | Crystal structure of human MTR4 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Exosome RNA helicase MTR4, MAGNESIUM ION | | Authors: | Chen, J.Y, Yun, C.H. | | Deposit date: | 2018-09-14 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.55 Å) | | Cite: | NRDE2 negatively regulates exosome functions by inhibiting MTR4 recruitment and exosome interaction.
Genes Dev., 33, 2019
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6IEH
 | | Crystal structures of the hMTR4-NRDE2 complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Exosome RNA helicase MTR4, ... | | Authors: | Chen, J.Y, Yun, C.H. | | Deposit date: | 2018-09-14 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.892 Å) | | Cite: | NRDE2 negatively regulates exosome functions by inhibiting MTR4 recruitment and exosome interaction.
Genes Dev., 33, 2019
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1PVZ
 | | Solution Structure of BmP07, A Novel Potassium Channel Blocker from Scorpion Buthus martensi Karsch, 15 structures | | Descriptor: | K+ toxin-like peptide | | Authors: | Wu, H, Zhang, N, Wang, Y, Zhang, Q, Ou, L, Li, M, Hu, G. | | Deposit date: | 2003-06-29 | | Release date: | 2004-05-18 | | Last modified: | 2018-06-20 | | Method: | SOLUTION NMR | | Cite: | Solution structure of BmKK2, a new potassium channel blocker from the venom of chinese scorpion Buthus martensi Karsch
PROTEINS, 55, 2004
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1S8K
 | | Solution Structure of BmKK4, A Novel Potassium Channel Blocker from Scorpion Buthus martensii Karsch, 25 structures | | Descriptor: | Toxin BmKK4 | | Authors: | Zhang, N, Chen, X, Li, M, Cao, C, Wang, Y, Hu, G, Wu, H. | | Deposit date: | 2004-02-02 | | Release date: | 2005-02-08 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Solution structure of BmKK4, the first member of subfamily alpha-KTx 17 of scorpion toxins
Biochemistry, 43, 2004
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2E0H
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5GMZ
 | | Hepatitis B virus core protein Y132A mutant in complex with 4-methyl heteroaryldihydropyrimidine | | Descriptor: | (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid, CHLORIDE ION, Core protein, ... | | Authors: | Xu, Z.H, Zhou, Z. | | Deposit date: | 2016-07-18 | | Release date: | 2016-08-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors
J.Med.Chem., 59, 2016
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6IH0
 | | Aquifex aeolicus LpxC complex with ACHN-975 | | Descriptor: | N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION, ... | | Authors: | Li, D.Y, Fan, S, Jin, Y.Y, Zhang, C, Lv, G.X, Wu, G.T, Yang, Z.Y. | | Deposit date: | 2018-09-27 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | The Complex Structure of Protein AaLpxC from Aquifex aeolicus with ACHN-975 Molecule Suggests an Inhibitory Mechanism at Atomic-Level against Gram-Negative Bacteria
Molecules, 26, 2021
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7JS8
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22) | | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2020-08-14 | | Release date: | 2021-08-11 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.634 Å) | | Cite: | Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity.
J.Med.Chem., 64, 2021
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7MOY
 | | Structure of HDAC2 in complex with an inhibitor (compound 19) | | Descriptor: | (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7MOT
 | | Structure of HDAC2 in complex with an inhibitor (compound 9) | | Descriptor: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7MOS
 | | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4) | | Descriptor: | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.704 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7MOX
 | | Structure of HDAC2 in complex with an inhibitor (compound 14) | | Descriptor: | (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7MOZ
 | | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25) | | Descriptor: | (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name), CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.543 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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8TH1
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8TH7
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8TH6
 | | Crystal Structure of the G3BP1 NTF2-like domain bound to USP10 peptide | | Descriptor: | 1,2-ETHANEDIOL, Ras GTPase-activating protein-binding protein 1, Ubiquitin carboxyl-terminal hydrolase 10 | | Authors: | Hughes, M.P, Taylor, J.P, Yang, Z. | | Deposit date: | 2023-07-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Interaction between host G3BP and viral nucleocapsid protein regulates SARS-CoV-2 replication and pathogenicity.
Cell Rep, 43, 2024
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8TH5
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7THS
 | | Macrocyclic plasmin inhibitor | | Descriptor: | (2S)-butane-1,2-diol, (6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide, Plasminogen, ... | | Authors: | Guojie, W. | | Deposit date: | 2022-01-12 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors.
Chemmedchem, 18, 2023
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6G4Z
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f | | Descriptor: | 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14 | | Authors: | Leonardo-Silvestre, H, McEwan, P.A, Hymowitz, S.G. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
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6G4Y
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 1a | | Descriptor: | 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | Authors: | Hole, A.J, Hymowitz, S.G, McEwan, P.A. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
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