7ONP
 
 | | Wild type carbonic anhydrase II with bound IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | | Descriptor: | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, ACETATE ION, Carbonic anhydrase 2, ... | | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | | Deposit date: | 2021-05-25 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.408 Å) | | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase.
Acs Cent.Sci., 7, 2021
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8POS
 | | Crystal structure of wolbachia leucyl-tRNA synthetase editing domain bound to cmpd9-AMP adduct | | Descriptor: | Leucine--tRNA ligase, SULFATE ION, [(1R,3'S,5S,6R,8R)-3'-(aminomethyl)-8-(6-aminopurin-9-yl)-4'-bromanyl-7'-[3-[methyl-(phenylmethyl)amino]propoxy]spiro[2,4,7-trioxa-3$l^{4}-borabicyclo[3.3.0]octane-3,1'-3H-2,1$l^{4}-benzoxaborole]-6-yl]methyl dihydrogen phosphate | | Authors: | Palencia, A, Hoffmann, G. | | Deposit date: | 2023-07-05 | | Release date: | 2024-06-12 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.137 Å) | | Cite: | Targeting a microbiota Wolbachian aminoacyl-tRNA synthetase to block its pathogenic host.
Sci Adv, 10, 2024
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7PD3
 | | Structure of the human mitoribosomal large subunit in complex with NSUN4.MTERF4.GTPBP7 and MALSU1.L0R8F8.mt-ACP | | Descriptor: | 16S rRNA, 39S ribosomal protein L10, mitochondrial, ... | | Authors: | Chandrasekaran, V, Desai, N, Burton, N.O, Yang, H, Price, J, Miska, E.A, Ramakrishnan, V. | | Deposit date: | 2021-08-04 | | Release date: | 2021-11-17 | | Last modified: | 2025-10-01 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Visualizing formation of the active site in the mitochondrial ribosome.
Elife, 10, 2021
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6WNK
 | | Macrocyclic peptides TDI5575 that selectively inhibit the Mycobacterium tuberculosis proteasome | | Descriptor: | (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide, CITRIC ACID, DIMETHYLFORMAMIDE, ... | | Authors: | Hsu, H.C, Li, H. | | Deposit date: | 2020-04-22 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Macrocyclic Peptides that Selectively Inhibit the Mycobacterium tuberculosis Proteasome.
J.Med.Chem., 64, 2021
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6OJL
 | | Structure of YePL2A R194K in Complex with Pentagalacturonic Acid | | Descriptor: | 1,2-ETHANEDIOL, Periplasmic pectate lyase, alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid-(1-4)-beta-D-galactopyranuronic acid | | Authors: | Jones, D.R, Abbott, D.W. | | Deposit date: | 2019-04-11 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A surrogate structural platform informed by ancestral reconstruction and resurrection of a putative carbohydrate binding module hybrid illuminates the neofunctionalization of a pectate lyase.
J.Struct.Biol., 207, 2019
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6X10
 | | Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with haloperidol | | Descriptor: | 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-05-17 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structure-based design of haloperidol analogues as inhibitors of acetyltransferase Eis from Mycobacterium tuberculosis to overcome kanamycin resistance
Rsc Med Chem, 12, 2021
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8POD
 | | Crystal structure of the kinase domain of ACVR1 (ALK2) in complex with FKBP12 and MU1700 | | Descriptor: | 6-(4-piperazin-1-ylphenyl)-3-quinolin-4-yl-furo[3,2-b]pyridine, Activin receptor type-1, FLUORIDE ION, ... | | Authors: | Cros, J, Baltanas-Copado, J, Knapp, S, Paruch, K, Nemec, N, Bullock, A.N. | | Deposit date: | 2023-07-04 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Crystal structure of the kinase domain of ACVR1 (ALK2) in complex with FKBP12 and MU1700
To Be Published
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6OT0
 | | Structure of human Smoothened-Gi complex | | Descriptor: | 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL, Fab heavy chain, Fab light chain, ... | | Authors: | Qi, X, Li, X. | | Deposit date: | 2019-05-02 | | Release date: | 2019-06-12 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.84 Å) | | Cite: | Cryo-EM structure of oxysterol-bound human Smoothened coupled to a heterotrimeric Gi.
Nature, 571, 2019
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8GHI
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8GHH
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6Z5R
 | | RC-LH1(16) complex from Rhodopseudomonas palustris | | Descriptor: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, (6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol, ... | | Authors: | Swainsbury, D.J.K, Qian, P, Hitchcock, A, Hunter, C.N. | | Deposit date: | 2020-05-27 | | Release date: | 2021-01-13 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structures of Rhodopseudomonas palustris RC-LH1 complexes with open or closed quinone channels.
Sci Adv, 7, 2021
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6ZBU
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6O9T
 | | KirBac3.1 mutant at a resolution of 4.1 Angstroms | | Descriptor: | 2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione, Inward rectifier potassium channel Kirbac3.1, POTASSIUM ION | | Authors: | Gulbis, J.M, Black, K.A, Miller, D.M. | | Deposit date: | 2019-03-15 | | Release date: | 2020-05-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (4.01 Å) | | Cite: | A constricted opening in Kir channels does not impede potassium conduction.
Nat Commun, 11, 2020
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6ODE
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7OP0
 | | Crystal structure of complement C5 in complex with chemically synthesized K92 knob domain. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Complement C5 alpha chain, ... | | Authors: | Macpherson, A, van der Elsen, J.M.H, Schulze, M.E, Birtley, J.R. | | Deposit date: | 2021-05-28 | | Release date: | 2022-04-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | The Chemical Synthesis of Knob Domain Antibody Fragments.
Acs Chem.Biol., 16, 2021
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6XJP
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6XL1
 | | crystal structure of cA4-activated Card1(D294N) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Card1, MANGANESE (II) ION, ... | | Authors: | Rostol, J, Xie, W, Patel, D.J, Marraffini, L. | | Deposit date: | 2020-06-27 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Card1 nuclease provides defence during type III CRISPR immunity.
Nature, 590, 2021
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8V9X
 | | X-ray crystal structure of JGFN4 complex with fentanyl | | Descriptor: | 1,2-ETHANEDIOL, JGFN4, N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide | | Authors: | Moller, N, Shi, K, Aihara, H. | | Deposit date: | 2023-12-10 | | Release date: | 2024-08-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification and biophysical characterization of a novel domain-swapped camelid antibody specific for fentanyl.
J.Biol.Chem., 300, 2024
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9N9Y
 | | Crystal structure of truncated USP1:UAF1 in complex with compound 18 | | Descriptor: | 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methyl)-5H-pyrrolo[3,2-d]pyrimidine, Ubiquitin carboxyl-terminal hydrolase 1, N-terminal fragment,Ubiquitin carboxyl-terminal hydrolase 1, ... | | Authors: | Whittington, D.A. | | Deposit date: | 2025-02-11 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Discovery of TNG-6132, a potent, selective, and orally bioavailable USP1 inhibitor.
Bioorg.Med.Chem.Lett., 124, 2025
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9NKF
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8Q12
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-146.2) | | Descriptor: | (3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-29 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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8Q14
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitro-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-171) | | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-29 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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8Q13
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-amino-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-168) | | Descriptor: | (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-29 | | Release date: | 2024-08-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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6XNC
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8PTS
 | | human GUK1 in complex with compound AT8001 | | Descriptor: | GLYCEROL, Guanylate kinase, [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | | Authors: | Zimberger, C, Canard, B, Ferron, F. | | Deposit date: | 2023-07-14 | | Release date: | 2024-07-24 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | The activation cascade of the broad-spectrum antiviral bemnifosbuvir characterized at atomic resolution.
Plos Biol., 22, 2024
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