8HIH
 
 | | Cryo-EM structure of Mycobacterium tuberculosis transcription initiation complex with transcription factor GlnR | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Lin, W, Shi, J, Xu, J.C. | | Deposit date: | 2022-11-20 | | Release date: | 2023-06-07 | | Last modified: | 2024-07-31 | | Method: | ELECTRON MICROSCOPY (3.66 Å) | | Cite: | Structural insights into the transcription activation mechanism of the global regulator GlnR from actinobacteria.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8IFP
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFT
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | | Descriptor: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFQ
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFS
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | | Descriptor: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFR
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IGX
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | | Descriptor: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-21 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IGY
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-21 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8I7S
 | | The crystal structure of human abl1 kinase domain in complex with ABL1-B1 | | Descriptor: | 5-[3-(2-methoxy-5-oxidanyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide, Tyrosine-protein kinase ABL1 | | Authors: | Zhu, C, Zhang, Z. | | Deposit date: | 2023-02-02 | | Release date: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.94635463 Å) | | Cite: | Rationally designed BCR-ABL kinase inhibitors for improved leukemia treatment via covalent and pro-/dual-drug targeting strategies.
J Adv Res, 2024
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8I7Z
 | | The crystal structure of human abl1 kinase domain in complex with ABL1-B5 | | Descriptor: | 5-[3-(2-methoxy-5-oxidanyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide, BETA-ALANINE, Tyrosine-protein kinase ABL1 | | Authors: | Zhu, C, Zhang, Z. | | Deposit date: | 2023-02-02 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.25495815 Å) | | Cite: | Rationally designed BCR-ABL kinase inhibitors for improved leukemia treatment via covalent and pro-/dual-drug targeting strategies.
J Adv Res, 2024
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8I7T
 | | The crystal structure of human abl1 kinase domain in complex with ABL1-B4 | | Descriptor: | Tyrosine-protein kinase ABL1, [3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate | | Authors: | Zhu, C, Zhang, Z. | | Deposit date: | 2023-02-02 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.80004954 Å) | | Cite: | Rationally designed BCR-ABL kinase inhibitors for improved leukemia treatment via covalent and pro-/dual-drug targeting strategies.
J Adv Res, 2024
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8JF4
 | | The crystal structure of human AURKA kinase domain in complex with AURKA-compound 9 | | Descriptor: | 2-[4-[4-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]carbonylpiperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-prop-2-ynyl-pyrimidine-4-carboxamide, Aurora kinase A | | Authors: | Zhu, C.J. | | Deposit date: | 2023-05-17 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.89288354 Å) | | Cite: | Global Reactivity Profiling of the Catalytic Lysine in Human Kinome for Covalent Inhibitor Development.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8JF3
 | | C-Src in complex with compound 9 | | Descriptor: | 2-[4-[4-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]carbonylpiperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-prop-2-ynyl-pyrimidine-4-carboxamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Zhang, Z.M, Huang, H.S. | | Deposit date: | 2023-05-17 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.84647632 Å) | | Cite: | Global Reactivity Profiling of the Catalytic Lysine in Human Kinome for Covalent Inhibitor Development.
Angew.Chem.Int.Ed.Engl., 63, 2024
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7BV3
 | | Crystal structure of a ugt transferase from Siraitia grosvenorii in complex with UDP | | Descriptor: | Glycosyltransferase, URIDINE-5'-DIPHOSPHATE | | Authors: | Li, J, Shan, N, Yang, J.G, Liu, W.D, Sun, Y.X. | | Deposit date: | 2020-04-09 | | Release date: | 2021-03-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Near-perfect control of the regioselective glucosylation enabled by rational design of glycosyltransferases
Green Synth Catal, 2021
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7C7P
 | | Crystal structure of the SARS-CoV-2 main protease in complex with Telaprevir | | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase, CHLORIDE ION | | Authors: | Zeng, R, Qiao, J.X, Wang, Y.F, Li, Y.S, Yao, R, Yang, S.Y, Lei, J. | | Deposit date: | 2020-05-26 | | Release date: | 2020-07-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model.
Science, 371, 2021
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7C8B
 | | Crystal structure of the SARS-CoV-2 main protease in complex with Z-VAD(OMe)-FMK | | Descriptor: | 3C-like proteinase, CHLORIDE ION, Z-VAD(OMe)-FMK | | Authors: | Zeng, R, Qiao, J.X, Wang, Y.F, Li, Y.S, Yao, R, Yang, S.Y, Lei, J. | | Deposit date: | 2020-05-29 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of the SARS-CoV-2 main protease in complex with Z-VAD(OMe)-FMK
To Be Published
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7D3I
 | | Crystal structure of SARS-CoV-2 main protease in complex with MI-23 | | Descriptor: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[3-[3,5-bis(fluoranyl)phenyl]propanoyl]-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase | | Authors: | Zeng, R, Li, Y.S, Qiao, J.X, Wang, Y.F, Yang, S.Y, Lei, J. | | Deposit date: | 2020-09-19 | | Release date: | 2020-10-07 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.004 Å) | | Cite: | SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model.
Science, 371, 2021
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7E8M
 | | Crystal structure of SARS-CoV-2 antibody P2C-1F11 with mutated RBD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody P2C-1F11 heavy chain, ... | | Authors: | Wang, X.Q, Zhang, L.Q, Ge, J.W, Wang, R.K, Lan, J. | | Deposit date: | 2021-03-02 | | Release date: | 2021-05-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Analysis of SARS-CoV-2 variant mutations reveals neutralization escape mechanisms and the ability to use ACE2 receptors from additional species.
Immunity, 54, 2021
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7AH4
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0363 | | Descriptor: | 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2020-09-24 | | Release date: | 2021-02-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
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7AH6
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0752 | | Descriptor: | 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline, GLYCEROL, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2020-09-24 | | Release date: | 2021-02-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.998 Å) | | Cite: | Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
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7AH5
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0706 | | Descriptor: | 4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2020-09-24 | | Release date: | 2021-02-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
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7UIE
 | | Crystal structure of HcE-JLE-G6 | | Descriptor: | Botulinum neurotoxin E heavy chain, JLE-G6 | | Authors: | Jin, R, Lam, K. | | Deposit date: | 2022-03-29 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.23 Å) | | Cite: | Structural basis for botulinum neurotoxin E recognition of synaptic vesicle protein 2.
Nat Commun, 14, 2023
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6Y20
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6GE6
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6GE4
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