8IQD
 
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8I7X
 | | Crystal structure of human ClpP in complex with ZG36 | | Descriptor: | (6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial | | Authors: | Wang, P.Y, Gan, J.H, Yang, C.-G. | | Deposit date: | 2023-02-02 | | Release date: | 2023-07-19 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Assessment of the structure-activity relationship and antileukemic activity of diacylpyramide compounds as human ClpP agonists.
Eur.J.Med.Chem., 258, 2023
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4GIP
 | | Structure of the cleavage-activated prefusion form of the parainfluenza virus 5 (PIV5) fusion protein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fusion glycoprotein F1, Fusion glycoprotein F2 | | Authors: | Welch, B.D, Liu, Y, Kors, C.A, Leser, G.P, Jardetzky, T.S, Lamb, R.A. | | Deposit date: | 2012-08-08 | | Release date: | 2012-09-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the cleavage-activated prefusion form of the parainfluenza virus 5 fusion protein.
Proc.Natl.Acad.Sci.USA, 109, 2012
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8I3U
 | | Local CryoEM structure of the SARS-CoV-2 S6P in complex with 14B1 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of Fab 14B1, Light chain of Fab 14B1, ... | | Authors: | Li, Z, Yu, F, Cao, S. | | Deposit date: | 2023-01-18 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Broadly neutralizing antibodies derived from the earliest COVID-19 convalescents protect mice from SARS-CoV-2 variants challenge.
Signal Transduct Target Ther, 8, 2023
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8IBQ
 | | Bromodomain and Extra-terminal Domain (BET) BRD4 | | Descriptor: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine, Bromodomain-containing protein 4 | | Authors: | Cao, D, Zhiyan, D, Xiong, B. | | Deposit date: | 2023-02-10 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain.
J.Med.Chem., 66, 2023
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8I3S
 | | Local CryoEM structure of the SARS-CoV-2 S6P in complex with 7B3 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain od Fab 7B3, Light chain of Fab 7B3, ... | | Authors: | Li, Z, Yu, F, Cao, S, ZHao, H. | | Deposit date: | 2023-01-17 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Broadly neutralizing antibodies derived from the earliest COVID-19 convalescents protect mice from SARS-CoV-2 variants challenge.
Signal Transduct Target Ther, 8, 2023
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8IDH
 | | Bromodomain and Extra-terminal Domain (BET) BRD4 | | Descriptor: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine, Bromodomain-containing protein 4 | | Authors: | Cao, D, Zhiyan, D, Xiong, B. | | Deposit date: | 2023-02-13 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain.
J.Med.Chem., 66, 2023
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4GK3
 | | Human EphA3 Kinase domain in complex with ligand 87 | | Descriptor: | 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-08-10 | | Release date: | 2013-01-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
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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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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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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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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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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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4G2U
 | | Crystal Structure Analysis of Ostertagia ostertagi ASP-1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Ancylostoma-secreted protein-like protein, SULFATE ION | | Authors: | Weeks, S.D, Borloo, J, Geldhof, P, Vercruysse, J, Strelkov, S.V. | | Deposit date: | 2012-07-13 | | Release date: | 2013-03-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of Ostertagia ostertagi ASP-1: insights into disulfide-mediated cyclization and dimerization
Acta Crystallogr.,Sect.D, 69, 2013
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4GK2
 | | Human EphA3 Kinase domain in complex with ligand 66 | | Descriptor: | 7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-08-10 | | Release date: | 2013-01-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
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4G4B
 | | Room temperature X-ray diffraction study of cisplatin binding to HEWL in DMSO media with NAG after 7 months of crystal storage | | Descriptor: | CHLORIDE ION, Cisplatin, DIMETHYL SULFOXIDE, ... | | Authors: | Tanley, S.W.M, Schreurs, A.M.M, Kroon-Batenburg, L.M.J, Helliwell, J.R. | | Deposit date: | 2012-07-16 | | Release date: | 2012-11-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Room-temperature X-ray diffraction studies of cisplatin and carboplatin binding to His15 of HEWL after prolonged chemical exposure.
Acta Crystallogr.,Sect.F, 68, 2012
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4GIH
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4EIP
 | | Native and K252c bound RebC-10x | | Descriptor: | 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one, FLAVIN-ADENINE DINUCLEOTIDE, Putative FAD-monooxygenase | | Authors: | Goldman, P.J, Ryan, K.S, Howard-Jones, A.R, Hamill, M.J, Elliott, S.J, Walsh, C.T, Drennan, C.L. | | Deposit date: | 2012-04-05 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.332 Å) | | Cite: | An Unusual Role for a Mobile Flavin in StaC-like Indolocarbazole Biosynthetic Enzymes.
Chem.Biol., 19, 2012
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4GHH
 | | Structure of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-Nitrocatechol at 1.55 Ang resolution | | Descriptor: | 4-NITROCATECHOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kovaleva, E.G, Lipscomb, J.D. | | Deposit date: | 2012-08-07 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural basis for the role of tyrosine 257 of homoprotocatechuate 2,3-dioxygenase in substrate and oxygen activation.
Biochemistry, 51, 2012
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4GFM
 | | JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | | Descriptor: | 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, Tyrosine-protein kinase JAK2 | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2012-08-03 | | Release date: | 2013-06-19 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
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4GHE
 | | Structure of Y257F variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-nitrocatechol at 1.60 Ang resolution | | Descriptor: | 4-NITROCATECHOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kovaleva, E.G, Lipscomb, J.D. | | Deposit date: | 2012-08-07 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for the role of tyrosine 257 of homoprotocatechuate 2,3-dioxygenase in substrate and oxygen activation.
Biochemistry, 51, 2012
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4GK4
 | | Human EphA3 Kinase domain in complex with ligand 90 | | Descriptor: | 8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-08-10 | | Release date: | 2013-01-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
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4GHG
 | | Structure of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with HPCA at 1.50 Ang resolution | | Descriptor: | 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kovaleva, E.G, Lipscomb, J.D. | | Deposit date: | 2012-08-07 | | Release date: | 2012-10-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis for the role of tyrosine 257 of homoprotocatechuate 2,3-dioxygenase in substrate and oxygen activation.
Biochemistry, 51, 2012
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