8DGY
 
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution) | | Descriptor: | 3C-like proteinase, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-06-24 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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7TQ6
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 13d | | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-01-26 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8PQI
 | | PDGFRA T674I mutant kinase domain in complex with avapritinib derivative 9 | | Descriptor: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha | | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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7QD8
 | | Cryo-EM structure of Tn4430 TnpA transposase from Tn3 family in apo state | | Descriptor: | Transposase for transposon Tn4430 | | Authors: | Shkumatov, A.V, Oger, C.A, Aryanpour, N, Hallet, B.F, Efremov, R.G. | | Deposit date: | 2021-11-26 | | Release date: | 2022-10-26 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural insight into Tn3 family transposition mechanism.
Nat Commun, 13, 2022
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6QWY
 | | HEWL lysozyme, crystallized from NaCl solution | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | | Authors: | Boikova, A.S, Dorovatovskii, P.V, Dyakova, Y.A, Ilina, K.B, Kuranova, I.P, Lazarenko, V.A, Marchenkova, M.A, Pisarevsky, Y.V, Timofeev, V.I, Kovalchuk, M.V. | | Deposit date: | 2019-03-06 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | HEWL lysozyme, crystallized from different chlorides
To Be Published
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6R0N
 | | Histone fold domain of AtNF-YB2/NF-YC3 in I2 | | Descriptor: | GLYCEROL, NF-YB2, NF-YC3 | | Authors: | Chaves-Sanjuan, A, Gnesutta, N, Bernardini, A, Fornara, F, Nardini, M, Mantovani, R. | | Deposit date: | 2019-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural determinants for NF-Y subunit organization and NF-Y/DNA association in plants.
Plant J., 105, 2021
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7QD4
 | | Cryo-EM structure of Tn4430 TnpA transposase from Tn3 family in complex with 100 bp long transposon end DNA | | Descriptor: | IR100 DNA substrate, none transferred strand, transferred strand, ... | | Authors: | Shkumatov, A.V, Oger, C.A, Aryanpour, N, Hallet, B.F, Efremov, R.G. | | Deposit date: | 2021-11-26 | | Release date: | 2022-10-26 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural insight into Tn3 family transposition mechanism.
Nat Commun, 13, 2022
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8PQA
 | | c-KIT kinase domain in complex with avapritinib derivative 4 | | Descriptor: | 6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine, Mast/stem cell growth factor receptor Kit | | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQG
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8PQF
 | | c-KIT kinase domain in complex with avapritinib derivative 12 | | Descriptor: | Mast/stem cell growth factor receptor Kit, methyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate | | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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7M0Q
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8PQB
 | | c-KIT kinase domain in complex with avapritinib derivative 8 | | Descriptor: | (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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7TQ5
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 10d | | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-01-26 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8DA2
 | | Acinetobacter baumannii L,D-transpeptidase | | Descriptor: | L,D-transpeptidase family protein | | Authors: | Toth, M, Stewart, N.K, Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2022-06-12 | | Release date: | 2022-09-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The l,d-Transpeptidase Ldt Ab from Acinetobacter baumannii Is Poorly Inhibited by Carbapenems and Has a Unique Structural Architecture.
Acs Infect Dis., 8, 2022
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6HO9
 | | TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44825 | | Descriptor: | 4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide, HTH-type transcriptional regulator EthR | | Authors: | Wintjens, R, Wohlkonig, A. | | Deposit date: | 2018-09-17 | | Release date: | 2018-12-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A comprehensive analysis of the protein-ligand interactions in crystal structures of Mycobacterium tuberculosis EthR.
Biochim Biophys Acta Proteins Proteom, 1867, 2018
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6HFQ
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7Q7D
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7Q55
 | | Single Particle Cryo-EM structure of photosynthetic A8B8 glyceraldehyde-3-phosphate dehydrogenase hexadecamer (major conformer) from Spinacia oleracia. | | Descriptor: | Glyceraldehyde-3-phosphate dehydrogenase A, chloroplastic, Glyceraldehyde-3-phosphate dehydrogenase B, ... | | Authors: | Marotta, R, Fermani, S, Sparla, F, Trost, P, Del Giudice, A. | | Deposit date: | 2021-11-02 | | Release date: | 2022-11-16 | | Method: | ELECTRON MICROSCOPY (5.7 Å) | | Cite: | Unravelling the regulation pathway of photosynthetic AB-GAPDH.
Acta Crystallogr D Struct Biol, 78, 2022
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6WWJ
 | | KIF14[391-755] - ADP in complex with a microtubule | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Benoit, M.P.M.H, Asenjo, A.B, Paydar, M, Dhakal, S, Kwok, B, Sosa, H. | | Deposit date: | 2020-05-09 | | Release date: | 2021-05-05 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis of mechano-chemical coupling by the mitotic kinesin KIF14.
Nat Commun, 12, 2021
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6WWF
 | | KIF14[391-772] - ADP in complex with a microtubule | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Benoit, M.P.M.H, Asenjo, A.B, Paydar, M, Dhakal, S, Kwok, B, Sosa, H. | | Deposit date: | 2020-05-09 | | Release date: | 2021-05-05 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural basis of mechano-chemical coupling by the mitotic kinesin KIF14.
Nat Commun, 12, 2021
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6DY3
 | | Caenorhabditis elegans N-acylethanolamine-hydrolyzing acid amidase (NAAA) ortholog | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, N-acylethanolamine-hydrolyzing acid amidase alpha-subunit, N-acylethanolamine-hydrolyzing acid amidase beta-subunit | | Authors: | Gorelik, A, Gebai, A, Illes, K, Piomelli, D, Nagar, B. | | Deposit date: | 2018-07-01 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular mechanism of activation of the immunoregulatory amidase NAAA.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7Q56
 | | Single Particle Cryo-EM structure of photosynthetic A8B8 glyceraldehyde-3-phosphate dehydrogenase (minor conformer) from Spinacia oleracea. | | Descriptor: | Glyceraldehyde-3-phosphate dehydrogenase A, chloroplastic, Glyceraldehyde-3-phosphate dehydrogenase B, ... | | Authors: | Marotta, R, Fermani, S, Sparla, F, Trost, P, Del Giudice, A. | | Deposit date: | 2021-11-02 | | Release date: | 2022-11-16 | | Method: | ELECTRON MICROSCOPY (7.1 Å) | | Cite: | Unravelling the regulation pathway of photosynthetic AB-GAPDH.
Acta Crystallogr D Struct Biol, 78, 2022
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5G15
 | | Structure Aurora A (122-403) bound to activating monobody Mb1 and AMPPCP | | Descriptor: | AURORA A KINASE, MAGNESIUM ION, MB1 MONOBODY, ... | | Authors: | Zorba, A, Kutter, S, Kern, D, Koide, S, Koide, A. | | Deposit date: | 2016-03-23 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Allosteric modulation of a human protein kinase with monobodies.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6WWM
 | | KIF14[391-748] - ADP in complex with a microtubule | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Benoit, M.P.M.H, Asenjo, A.B, Paydar, M, Dhakal, S, Kwok, B, Sosa, H. | | Deposit date: | 2020-05-09 | | Release date: | 2021-05-05 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural basis of mechano-chemical coupling by the mitotic kinesin KIF14.
Nat Commun, 12, 2021
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7Q7E
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