8PAR
 
 | | Crystal structure of human MAP4K1 with an inhibitor, BAY-405 | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase kinase kinase kinase 1, ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine | | Authors: | Schaefer, M. | | Deposit date: | 2023-06-08 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
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8OUO
 | | Human TPC2 in Complex with Antagonist (S)-SG-094 | | Descriptor: | (1S)-6-methoxy-2-methyl-7-phenoxy-1-[(4-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline, 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, ... | | Authors: | Chi, G, Pike, A.C.W, Maclean, E.M, Li, H, Mukhopadhyay, S.M.M, Bohstedt, T, Wang, D, McKinley, G, Fernandez-Cid, A, Duerr, K. | | Deposit date: | 2023-04-24 | | Release date: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis for inhibition of the lysosomal two-pore channel TPC2 by a small molecule antagonist.
Structure, 2024
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8QEC
 | | S. cerevisia Niemann-Pick type C protein NCR1 in GDN at pH 5.5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Frain, K.M, Dedic, E, Nel, L, Olesen, E, Stokes, D, Panyella Pedersen, B. | | Deposit date: | 2023-08-31 | | Release date: | 2023-10-18 | | Last modified: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Conformational changes in the Niemann-Pick type C1 protein NCR1 drive sterol translocation.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7JMS
 | | Structure of the Hazara virus OTU bound to ubiquitin | | Descriptor: | CALCIUM ION, GLYCEROL, Polyubiquitin-B, ... | | Authors: | Dzimianski, J.V, Pegan, S.D. | | Deposit date: | 2020-08-02 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Flipping the substrate preference of Hazara virus ovarian tumour domain protease through structure-based mutagenesis.
Acta Crystallogr D Struct Biol, 76, 2020
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7JX9
 | | The crystal structure of human ornithine aminotransferase with an intermediate bound during inactivation by (1S,3S)-3-amino-4-(hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic acid. | | Descriptor: | (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid, N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine, Ornithine aminotransferase, ... | | Authors: | Butrin, A, Beaupre, B, Shen, S, Silverman, R.B, Moran, G, Liu, D. | | Deposit date: | 2020-08-26 | | Release date: | 2021-01-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural and Kinetic Analyses Reveal the Dual Inhibition Modes of Ornithine Aminotransferase by (1 S ,3 S )-3-Amino-4-(hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic Acid (BCF 3 ).
Acs Chem.Biol., 16, 2021
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7KSA
 | | Crystal structure of human CYP3A4 with the caged inhibitor | | Descriptor: | (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.S. | | Deposit date: | 2020-11-21 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Photosensitive Ru(II) Complexes as Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4.
J.Am.Chem.Soc., 143, 2021
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7KPT
 | | Crystal structure of CtdE in complex with FAD and substrate 4 | | Descriptor: | (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Zhao, B, Hu, L. | | Deposit date: | 2020-11-12 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structural basis of the stereoselective formation of the spirooxindole ring in the biosynthesis of citrinadins.
Nat Commun, 12, 2021
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8QN5
 | | M. tuberculosis salicylate synthase MbtI in complex with methyl-AMT (new crystal form) | | Descriptor: | 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid, AMMONIUM ION, CITRATE ANION, ... | | Authors: | Mori, M, Villa, S, Meneghetti, M, Bellinzoni, M. | | Deposit date: | 2023-09-25 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.544 Å) | | Cite: | Structural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery.
Pharmaceuticals, 16, 2023
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7L6X
 | | Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to GNE-371 | | Descriptor: | 1,2-ETHANEDIOL, 6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Transcription initiation factor TFIID subunit 1 | | Authors: | Karim, M.R, Schonbrunn, E. | | Deposit date: | 2020-12-24 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
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7GOF
 | | PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z137811222 | | Descriptor: | 1-{4-[(1E)-3-phenylprop-1-en-1-yl]piperazin-1-yl}ethan-1-one, Protease 3C | | Authors: | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4DS8
 | | Complex structure of abscisic acid receptor PYL3-(+)-ABA-HAB1 in the presence of Mn2+ | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL3, GLYCEROL, ... | | Authors: | Zhang, X, Zhang, Q, Wang, G, Chen, Z. | | Deposit date: | 2012-02-18 | | Release date: | 2012-06-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Complex Structures of the Abscisic Acid Receptor PYL3/RCAR13 Reveal a Unique Regulatory Mechanism
Structure, 20, 2012
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7KP0
 | | CD1a-42:1 SM binary complex | | Descriptor: | (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium, 1,2-ETHANEDIOL, Beta-2-microglobulin, ... | | Authors: | Wegrecki, M, Le Nours, J, Rossjohn, J. | | Deposit date: | 2020-11-10 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | CD1a selectively captures endogenous cellular lipids that broadly block T cell response.
J.Exp.Med., 218, 2021
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7FQH
 | | Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[4-(cyclopropylmethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Legumain, ... | | Authors: | Ehler, A, Benz, J, Bartels, B, Hewings-David, S, Rudolph, M.G. | | Deposit date: | 2022-10-05 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Crystal Structure of a human Legumain complex
To be published
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7FQK
 | | Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ehler, A, Benz, J, Bartels, B, Rudolph, M.G. | | Deposit date: | 2022-10-05 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal Structure of a human Legumain complex
To be published
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8QRT
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8QS0
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8SID
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7KCC
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AG-270 | | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-10-05 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
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8SNH
 | | cytochrome bc1-cbb3 supercomplex from Pseudomonas aeruginosa | | Descriptor: | (2R)-2-(methoxymethyl)-4-{[(25R)-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, CALCIUM ION, COPPER (II) ION, ... | | Authors: | Di Trani, J.M, Rubinstein, J.L. | | Deposit date: | 2023-04-27 | | Release date: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structure of the bc 1 - cbb 3 respiratory supercomplex from Pseudomonas aeruginosa.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8SMR
 | | cytochrome bc1-cbb3 supercomplex from Pseudomonas aeruginosa | | Descriptor: | (2R)-2-(methoxymethyl)-4-{[(25R)-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, CALCIUM ION, COPPER (II) ION, ... | | Authors: | Di Trani, J.M, Rubinstein, J.L. | | Deposit date: | 2023-04-26 | | Release date: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structure of the bc 1 - cbb 3 respiratory supercomplex from Pseudomonas aeruginosa.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7GFW
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-fa06b69f-6 (Mpro-x11894) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-{(1Z)-1-[5-(morpholin-4-yl)thiophen-2-yl]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.569 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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4EPL
 | | Crystal Structure of Arabidopsis thaliana GH3.11 (JAR1) in Complex with JA-Ile | | Descriptor: | Jasmonic acid-amido synthetase JAR1, N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine | | Authors: | Westfall, C.S, Zubieta, C, Herrmann, J, Kapp, U, Nanao, M.H, Jez, J.M. | | Deposit date: | 2012-04-17 | | Release date: | 2012-06-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.007 Å) | | Cite: | Structural basis for prereceptor modulation of plant hormones by GH3 proteins.
Science, 336, 2012
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4E70
 | | Crystal Structure Analysis of Coniferyl Alcohol 9-O-Methyltransferase from Linum Nodiflorum in Complex with Coniferyl Alcohol | | Descriptor: | 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol, Coniferyl alcohol 9-O-methyltransferase, GLYCEROL | | Authors: | Wolters, S, Heine, A, Petersen, M. | | Deposit date: | 2012-03-16 | | Release date: | 2013-05-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6093 Å) | | Cite: | Structural analysis of coniferyl alcohol 9-O-methyltransferase from Linum nodiflorum reveals a novel active-site environment.
Acta Crystallogr.,Sect.D, 69, 2013
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4DQM
 | | Revealing a marine natural product as a novel agonist for retinoic acid receptors with a unique binding mode and antitumor activity | | Descriptor: | (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one, Nuclear receptor coactivator 1, Retinoic acid receptor alpha | | Authors: | Wang, S, Wang, Z, Lin, S, Zheng, W, Wang, R, Jin, S, Chen, J, Jin, L, Li, Y. | | Deposit date: | 2012-02-16 | | Release date: | 2012-10-03 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Revealing a natural marine product as a novel agonist for retinoic acid receptors with a unique binding mode and inhibitory effects on cancer cells.
Biochem.J., 446, 2012
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7KV8
 | | Chimeric flavivirus between Binjari virus and Dengue virus serotype-2 | | Descriptor: | (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope protein E, ... | | Authors: | Hardy, J.M, Venugopal, H.V, Newton, N.D, Watterson, D, Coulibaly, F.J. | | Deposit date: | 2020-11-27 | | Release date: | 2020-12-23 | | Last modified: | 2021-11-24 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | A unified route for flavivirus structures uncovers essential pocket factors conserved across pathogenic viruses.
Nat Commun, 12, 2021
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