7QLQ
 
 | | CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT N151G, L259V COMPLEXED WITH FE, NAD, AND DIMETHOXYPHENYL ACETAMIDE | | Descriptor: | 2-(3,4-dimethoxyphenyl)ethanamide, ACETATE ION, ADENOSINE-5-DIPHOSPHORIBOSE, ... | | Authors: | Sridhar, S, Kiema, T.R, Widersten, M, Wierenga, R.K. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures and kinetic studies of a laboratory evolved aldehyde reductase explain the dramatic shift of its new substrate specificity.
Iucrj, 10, 2023
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6O0L
 | | crystal structure of BCL-2 G101V mutation with venetoclax | | Descriptor: | 4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl )methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2, CHLORIDE ION, ... | | Authors: | Birkinshaw, R.W, Luo, C.S, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2019-02-16 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structures of BCL-2 in complex with venetoclax reveal the molecular basis of resistance mutations.
Nat Commun, 10, 2019
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9LG7
 | | bovine ABCC1 bound to 2'3'-CDAS (in the presence of GSH) | | Descriptor: | (1~{R},3~{S},6~{R},8~{R},9~{R},10~{S},12~{S},15~{R},17~{R},18~{R})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol, Multidrug resistance-associated protein 1 | | Authors: | Sun, P.P, Liu, K.X, Gao, P. | | Deposit date: | 2025-01-10 | | Release date: | 2025-10-01 | | Method: | ELECTRON MICROSCOPY (3.64 Å) | | Cite: | bovine ABCC1 bound to 2'3'-CDAS (in the presence of GSH)
To Be Published
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5KHT
 | | Crystal structure of the N-terminal fragment of tropomyosin isoform Tpm1.1 at 1.5 A resolution | | Descriptor: | DI(HYDROXYETHYL)ETHER, Tropomyosin alpha-1 chain,General control protein GCN4 | | Authors: | Kostyukova, A.S, Krieger, I, Yoon, Y.-H, Tolkatchev, D, Samatey, F.A. | | Deposit date: | 2016-06-15 | | Release date: | 2017-06-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.4964 Å) | | Cite: | Structural destabilization of tropomyosin induced by the cardiomyopathy-linked mutation R21H.
Protein Sci., 27, 2018
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9LG6
 | | bovine ABCC1 bound to CDAS | | Descriptor: | (1~{R},3~{S},6~{R},8~{R},9~{R},10~{S},12~{S},15~{R},17~{R},18~{R})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol, Multidrug resistance-associated protein 1 | | Authors: | Sun, P.P, Liu, K.X, Gao, P. | | Deposit date: | 2025-01-10 | | Release date: | 2025-10-01 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | bovine ABCC1 bound to CDAS
To Be Published
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6EPX
 | | The ATAD2 bromodomain in complex with compound 3 | | Descriptor: | (2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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6HMR
 | | Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azothiazole-based inhibitor (compound 2) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, MALONIC ACID | | Authors: | Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U. | | Deposit date: | 2018-09-12 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.782 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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8JOP
 | | Crystal structure of the SARS-CoV-2 main protease in complex with 11a | | Descriptor: | 3C-like proteinase nsp5, methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate | | Authors: | Zeng, R, Liu, Y.Z, Wang, F.L, Yang, S.Y, Lei, J. | | Deposit date: | 2023-06-08 | | Release date: | 2023-08-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of benzodiazepine derivatives as a new class of covalent inhibitors of SARS-CoV-2 main protease.
Bioorg.Med.Chem.Lett., 92, 2023
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8OQL
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-1 | | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, Hexafluorophosphate anion, ... | | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | Deposit date: | 2023-04-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8PF8
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-72 | | Descriptor: | (2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol, GLYCEROL, Probable fatty oxidation protein FadB, ... | | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | Deposit date: | 2023-06-15 | | Release date: | 2024-01-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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6HD1
 | | human STEAP4 bound to NADPH, FAD and heme. | | Descriptor: | (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Oosterheert, W, van Bezouwen, L.S, Rodenburg, R.N.P, Forster, F, Mattevi, A, Gros, P. | | Deposit date: | 2018-08-17 | | Release date: | 2018-10-24 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Cryo-EM structures of human STEAP4 reveal mechanism of iron(III) reduction.
Nat Commun, 9, 2018
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8AVL
 | | Superoxide dismutase SodFM2 from Bacteroides fragilis | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FE (III) ION, Superoxide dismutase [Fe] | | Authors: | Basle, A, Barwinska-Sendra, A, Sendra, K.M, Waldron, K. | | Deposit date: | 2022-08-26 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | An ancient metalloenzyme evolves through metal preference modulation.
Nat Ecol Evol, 7, 2023
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1TPS
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5MPJ
 | | 1-(2-chloro-[1,1'-biphenyl]-4-yl)-N-methylethanamine | | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-16 | | Release date: | 2017-05-24 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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7OTC
 | | Cryo-EM structure of an Escherichia coli 70S ribosome in complex with elongation factor G and the antibiotic Argyrin B | | Descriptor: | 1,4-DIAMINOBUTANE, 16S ribosomal RNA, 23S ribosomal RNA, ... | | Authors: | Wieland, M, Koller, T.O, Wilson, D.N. | | Deposit date: | 2021-06-10 | | Release date: | 2022-05-11 | | Last modified: | 2025-03-12 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | The cyclic octapeptide antibiotic argyrin B inhibits translation by trapping EF-G on the ribosome during translocation.
Proc.Natl.Acad.Sci.USA, 119, 2022
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8SK8
 | | human liver mitochondrial Glutamate dehydrogenase 1 | | Descriptor: | Glutamate dehydrogenase 1, mitochondrial | | Authors: | Zhang, Z, Tringides, M. | | Deposit date: | 2023-04-18 | | Release date: | 2024-02-21 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (2.31 Å) | | Cite: | High-Resolution Structural Proteomics of Mitochondria Using the 'Build and Retrieve' Methodology.
Mol.Cell Proteomics, 22, 2023
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8SNI
 | | Hydroxynitrile Lyase from Hevea brasiliensis with Forty Mutations | | Descriptor: | (S)-hydroxynitrile lyase, 1,2-ETHANEDIOL, PROLINE, ... | | Authors: | Walsh, M.E, Greenberg, L.R, Kazlauskas, R.J, Pierce, C.T, Aihara, H, Evans, R.L, Shi, K, Tan, P. | | Deposit date: | 2023-04-27 | | Release date: | 2024-02-28 | | Last modified: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Crystal structures of 40- and 71-substitution variants of hydroxynitrile lyase from rubber tree.
Acta Crystallogr D Struct Biol, 81, 2025
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9BCB
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6H26
 | | Rabbit muscle phosphoglycerate mutase | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Phosphoglycerate mutase | | Authors: | Wisniewski, J, Barciszewski, J, Jaskolski, M, Rakus, D. | | Deposit date: | 2018-07-13 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.288 Å) | | Cite: | Rabbit muscle phosphoglycerate mutase
To Be Published
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8XAJ
 | | Cryo-EM structure of OSCA1.2-liposome-inside-in open state | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Calcium permeable stress-gated cation channel 1 | | Authors: | Zhang, Y, Han, Y. | | Deposit date: | 2023-12-04 | | Release date: | 2024-04-10 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | Mechanical activation opens a lipid-lined pore in OSCA ion channels.
Nature, 628, 2024
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7RB6
 | | Low temperature structure of hAChE in complex with substrate analog 4K-TMA | | Descriptor: | 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2021-07-05 | | Release date: | 2021-09-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure
Curr Res Struct Biol, 3, 2021
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8SAF
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5N30
 | | Crystal structure of the V72I mutant of the mouse alpha-Dystroglycan N-terminal region | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dystroglycan | | Authors: | Cassetta, A, Covaceuszach, S, Brancaccio, A, Sciandra, F, Bozzi, M, Bigotti, M.G, Konarev, P.V. | | Deposit date: | 2017-02-08 | | Release date: | 2017-11-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The effect of the pathological V72I, D109N and T190M missense mutations on the molecular structure of alpha-dystroglycan.
PLoS ONE, 12, 2017
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8J8O
 | | Structure of Acb2 complexed with 2',3'-cGAMP | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, cGAMP, ... | | Authors: | Cao, X.L, Xiao, Y, Feng, Y. | | Deposit date: | 2023-05-02 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Phage anti-CBASS protein simultaneously sequesters cyclic trinucleotides and dinucleotides.
Mol.Cell, 84, 2024
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8AJZ
 | | Serial femtosecond crystallography structure of CO bound ba3- type cytochrome c oxidase at 2 milliseconds after irradiation by a 532 nm laser | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CARBON MONOXIDE, COPPER (II) ION, ... | | Authors: | Safari, C, Ghosh, S, Andersson, R, Johannesson, J, Donoso, A.V, Bath, P, Bosman, R, Dahl, P, Nango, E, Tanaka, R, Zoric, D, Svensson, E, Nakane, T, Iwata, S, Neutze, R, Branden, G. | | Deposit date: | 2022-07-29 | | Release date: | 2023-08-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Time-resolved serial crystallography to track the dynamics of carbon monoxide in the active site of cytochrome c oxidase.
Sci Adv, 9, 2023
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