7VKO
 
 | | Crystal structure of TrkA kinase with repotrectinib | | Descriptor: | Repotrectinib, SULFATE ION, Tyrosine-protein kinase receptor | | Authors: | Murray, B.W, Rogers, E, Zhai, D, Deng, W, Chen, X, Sprengeler, P.A, Zhang, X, Graber, A, Reich, S.H, Stopatschinskaja, S, Solomon, B, Besse, B, Drilon, A. | | Deposit date: | 2021-09-30 | | Release date: | 2021-10-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Molecular Characteristics of Repotrectinib That Enable Potent Inhibition of TRK Fusion Proteins and Resistant Mutations.
Mol.Cancer Ther., 20, 2021
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7VKN
 | | Crystal structure of TrkA (G595R) kinase with repotrectinib | | Descriptor: | Repotrectinib, SULFATE ION, Tyrosine-protein kinase receptor | | Authors: | Murray, B.W, Rogers, E, Zhai, D, Deng, W, Chen, X, Sprengeler, P.A, Zhang, X, Graber, A, Reich, S.H, Stopatschinskaja, S, Solomon, B, Besse, B, Drilon, A. | | Deposit date: | 2021-09-30 | | Release date: | 2021-10-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular Characteristics of Repotrectinib That Enable Potent Inhibition of TRK Fusion Proteins and Resistant Mutations.
Mol.Cancer Ther., 20, 2021
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7VSW
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7VSU
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7VDQ
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 7 | | Descriptor: | 2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid, Cyclin-dependent kinase 5 activator 1, p25, ... | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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7VDS
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 24 | | Descriptor: | 1,2-ETHANEDIOL, 5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile, CHLORIDE ION, ... | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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7VDR
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 13 | | Descriptor: | (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol, 1,2-ETHANEDIOL, Cyclin-dependent kinase 5 activator 1, ... | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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7VPC
 | | Neryl diphosphate synthase from Solanum lycopersicum | | Descriptor: | 1,2-ETHANEDIOL, D-MALATE, Neryl-diphosphate synthase 1 | | Authors: | Imaizumi, R, Misawa, S, Takeshita, K, Sakai, N, Yamamoto, M, Kataoka, K, Nakayama, T, Takahashi, S, Yamashita, S. | | Deposit date: | 2021-10-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure-based engineering of a short-chain cis-prenyltransferase to biosynthesize nonnatural all-cis-polyisoprenoids: molecular mechanisms for primer substrate recognition and ultimate product chain-length determination.
Febs J., 289, 2022
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7V6X
 | | Crystal structure of HPPD complexed with Y18556 | | Descriptor: | 4-hydroxyphenylpyruvate dioxygenase, 5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one, COBALT (II) ION | | Authors: | Lin, H.Y, Yang, G.F. | | Deposit date: | 2021-08-20 | | Release date: | 2022-08-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Pharmacophore-Oriented Discovery of Novel 1,2,3-Benzotriazine-4-one Derivatives as Potent 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors.
J.Agric.Food Chem., 70, 2022
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7VKH
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7VOA
 | | Crystal structure of SARS-CoV-2 RBD in complex with aRBD5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, alpaca nanobody | | Authors: | Ma, H, Zeng, W.H, Jin, T.C. | | Deposit date: | 2021-10-13 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Hetero-bivalent nanobodies provide broad-spectrum protection against SARS-CoV-2 variants of concern including Omicron.
Cell Res., 32, 2022
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7W92
 | | Open state of SARS-CoV-2 Delta variant spike protein | | Descriptor: | Spike glycoprotein | | Authors: | Cong, Y, Liu, C.X. | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-12 | | Last modified: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for SARS-CoV-2 Delta variant recognition of ACE2 receptor and broadly neutralizing antibodies.
Nat Commun, 13, 2022
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7W9E
 | | SARS-CoV-2 Delta S-8D3 | | Descriptor: | Anti-H5N1 hemagglutinin monoclonal anitbody H5M9 heavy chain, Spike glycoprotein, The light chain of 8D3 fab | | Authors: | Cong, Y, Liu, C.X. | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-12 | | Last modified: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for SARS-CoV-2 Delta variant recognition of ACE2 receptor and broadly neutralizing antibodies.
Nat Commun, 13, 2022
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7W99
 | | SARS-CoV-2 Delta S-ACE2-C2a | | Descriptor: | Angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Cong, Y, Liu, C.X. | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-12 | | Last modified: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis for SARS-CoV-2 Delta variant recognition of ACE2 receptor and broadly neutralizing antibodies.
Nat Commun, 13, 2022
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7W94
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7W9C
 | | SARS-CoV-2 Delta S-ACE2-C3 | | Descriptor: | Angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Cong, Y, Liu, C.X. | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-12 | | Last modified: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis for SARS-CoV-2 Delta variant recognition of ACE2 receptor and broadly neutralizing antibodies.
Nat Commun, 13, 2022
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7W98
 | | SARS-CoV-2 Delta S-ACE2-C1 | | Descriptor: | Angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Cong, Y, Liu, C.X. | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-12 | | Last modified: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural basis for SARS-CoV-2 Delta variant recognition of ACE2 receptor and broadly neutralizing antibodies.
Nat Commun, 13, 2022
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7W9B
 | | SARS-CoV-2 Delta S-ACE2-C2b | | Descriptor: | Angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Cong, Y, Liu, C.X. | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-12 | | Last modified: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis for SARS-CoV-2 Delta variant recognition of ACE2 receptor and broadly neutralizing antibodies.
Nat Commun, 13, 2022
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7W9F
 | | SARS-CoV-2 Delta S-RBD-8D3 | | Descriptor: | Spike protein S1, The heavy chain of 8D3, The light chain of 8D3 | | Authors: | Cong, Y, Liu, C.X. | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-12 | | Last modified: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural basis for SARS-CoV-2 Delta variant recognition of ACE2 receptor and broadly neutralizing antibodies.
Nat Commun, 13, 2022
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7W9I
 | | SARS-CoV-2 Delta S-RBD-ACE2 | | Descriptor: | Angiotensin-converting enzyme 2, Spike protein S1 | | Authors: | Cong, Y, Liu, C.X. | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-12 | | Last modified: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis for SARS-CoV-2 Delta variant recognition of ACE2 receptor and broadly neutralizing antibodies.
Nat Commun, 13, 2022
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7WMF
 | | Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor | | Descriptor: | (2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide, 1,2-ETHANEDIOL, Threonine--tRNA ligase, ... | | Authors: | Cai, Z, Chen, B, Yu, Y, Zhou, H. | | Deposit date: | 2022-01-14 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, Synthesis, and Proof-of-Concept of Triple-Site Inhibitors against Aminoacyl-tRNA Synthetases.
J.Med.Chem., 65, 2022
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7WM7
 | | Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor | | Descriptor: | (2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide, Threonine--tRNA ligase, ZINC ION | | Authors: | Cai, Z, Chen, B, Yu, Y, Zhou, H. | | Deposit date: | 2022-01-14 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, Synthesis, and Proof-of-Concept of Triple-Site Inhibitors against Aminoacyl-tRNA Synthetases.
J.Med.Chem., 65, 2022
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7WMI
 | | Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor | | Descriptor: | (2S,3R)-2-azanyl-N-[(1R)-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide, 1,2-ETHANEDIOL, Threonine--tRNA ligase, ... | | Authors: | Cai, Z, Chen, B, Yu, Y, Zhou, H. | | Deposit date: | 2022-01-14 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Proof-of-Concept of Triple-Site Inhibitors against Aminoacyl-tRNA Synthetases.
J.Med.Chem., 65, 2022
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7XBY
 | | The crystal structure of SARS-CoV-2 Omicron BA.1 variant RBD in complex with equine ACE2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, BROMIDE ION, ... | | Authors: | Xu, Z.P, Liu, K.F, Han, P, Qi, J.X. | | Deposit date: | 2022-03-22 | | Release date: | 2022-06-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Binding and structural basis of equine ACE2 to RBDs from SARS-CoV, SARS-CoV-2 and related coronaviruses.
Nat Commun, 13, 2022
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2C2T
 | | Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-((7,8-dicarbaundecaboran-7-yl)methyl)-6-methylpyrimidine, a novel boron containing, nonclassical Antifolate | | Descriptor: | (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE, DIHYDROFOLATE REDUCTASE, GLYCEROL, ... | | Authors: | leung, A.K.W, reynolds, R.C, riordan, J.M, borhani, D.W. | | Deposit date: | 2005-09-30 | | Release date: | 2007-04-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel Boron-Containing, Nonclassical Antifolates: Synthesis and Preliminary Biological and Structural Evaluation.
J.Med.Chem., 50, 2007
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