7GJ5
 
 | | 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 EDG-MED-5d232de5-5 (Mpro-P0171) | | Descriptor: | (4R)-6-chloro-N-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | 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 (2.13 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7M0M
 | | HPK1 IN COMPLEX WITH COMPOUND 1 | | Descriptor: | 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Acs Med.Chem.Lett., 12, 2021
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7M0L
 | | HPK1 IN COMPLEX WITH COMPOUND 1 | | Descriptor: | 4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Acs Med.Chem.Lett., 12, 2021
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5ANU
 | | MTH1 in complex with compound 15 | | Descriptor: | 13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, DIMETHYL SULFOXIDE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
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5ANL
 | | Crystal structure of VPS34 in complex with (2S)-8-((3R)-3- Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3, 4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one, processed with the CrystalDirect automated mounting and cryo-cooling technology | | Descriptor: | (8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3 | | Authors: | Zander, U, Hoffmann, G, Mathieu, M, Marquette, J.-P, Cornaciu, I, Cipriani, F, Marquez, J.A. | | Deposit date: | 2015-09-07 | | Release date: | 2016-04-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Automated Harvesting and Processing of Protein Crystals Through Laser Photoablation.
Acta Crystallogr.,Sect.D, 72, 2016
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6G7L
 | | Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: 8.3 ms state structure | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | | Deposit date: | 2018-04-06 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser.
Science, 361, 2018
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6G0V
 | | Human Galectin-3 in complex with a TF tumor-associated antigen mimetic | | Descriptor: | (3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid, CHLORIDE ION, Galectin-3 | | Authors: | Trovao, F.G, Santarsia, S, Carvalho, A.L. | | Deposit date: | 2018-03-19 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Molecular Recognition of a Thomsen-Friedenreich Antigen Mimetic Targeting Human Galectin-3.
ChemMedChem, 13, 2018
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3L8Y
 | | Complex of Ras with cyclen | | Descriptor: | 1,4,7,10-tetraazacyclododecane, CALCIUM ION, GTPase HRas, ... | | Authors: | Rosnizeck, I.C, Graf, T, Spoerner, M, Traenkle, J, Filchtinski, D, Herrmann, C, Gremer, L, Vetter, I.R, Wittinghofer, A, Koenig, B, Kalbitzer, H.R. | | Deposit date: | 2010-01-04 | | Release date: | 2011-01-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Stabilizing a weak binding state for effectors in the human ras protein by cyclen complexes
Angew.Chem.Int.Ed.Engl., 49, 2010
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7LHB
 | | Crystal structure of Bcl-2 in complex with prodrug ABBV-167 | | Descriptor: | Apoptosis regulator Bcl-2, Phosphoric acid mono-[5-(5-{4-[2-(4-chloro-phenyl)-4,4-dimethyl-cyclohex-1-enylmethyl]-piperazin-1-yl}-2-{3-nitro-4-[(tetrahydro-pyran-4-ylmethyl)-amino]-benzenesulfonylaminocarbonyl}-phenoxy)-pyrrolo[2,3-b]pyridin-7-ylmethyl] ester | | Authors: | Judge, R.A, Salem, A.H. | | Deposit date: | 2021-01-21 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.068 Å) | | Cite: | Expanding the Repertoire for "Large Small Molecules": Prodrug ABBV-167 Efficiently Converts to Venetoclax with Reduced Food Effect in Healthy Volunteers.
Mol.Cancer Ther., 20, 2021
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6M93
 | | Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-1933 ternary complex | | Descriptor: | 2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide, Catenin beta-1, F-box/WD repeat-containing protein 1A, ... | | Authors: | Simonetta, K.R, Clifton, M.C, Walter, R.L, Ranieri, G.M, Lee, S.J. | | Deposit date: | 2018-08-22 | | Release date: | 2019-04-03 | | Last modified: | 2019-04-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction.
Nat Commun, 10, 2019
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3LAK
 | | Crystal structure of HIV-1 reverse transcriptase in complex with N1-heterocycle pyrimidinedione non-nucleoside inhibitor | | Descriptor: | 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile, CHLORIDE ION, HIV Reverse transcriptase, ... | | Authors: | Lansdon, E.B, Mitchell, M.L. | | Deposit date: | 2010-01-06 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | N1-Heterocyclic pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 20, 2010
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8BSD
 | | SARS-CoV-2 nsp10-16 methyltransferase in complex with tubercidin | | Descriptor: | '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, ... | | Authors: | Kremling, V, Oberthuer, D, Sprenger, J. | | Deposit date: | 2022-11-24 | | Release date: | 2022-12-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of Tubercidin bound to the active site of the SARS-CoV-2 methyltransferase nsp10-16
To Be Published
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5G0N
 | | Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with N1-(5-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL) PYRIDIN-3-YL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2016-03-21 | | Release date: | 2016-06-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.936 Å) | | Cite: | Electrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide Synthase.
Biochemistry, 55, 2016
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6LPJ
 | | A2AR crystallized in EROCOC17+4, LCP-SFX at 277 K | | Descriptor: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ... | | Authors: | Ihara, K, Hato, M, Nakane, T, Yamashita, K, Kimura-Someya, T, Hosaka, T, Ishizuka-Katsura, Y, Tanaka, R, Tanaka, T, Sugahara, M, Hirata, K, Yamamoto, M, Nureki, O, Tono, K, Nango, E, Iwata, S, Shirouzu, M. | | Deposit date: | 2020-01-10 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Isoprenoid-chained lipid EROCOC 17+4 : a new matrix for membrane protein crystallization and a crystal delivery medium in serial femtosecond crystallography.
Sci Rep, 10, 2020
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5F7X
 | | Crystal structure of Mutant Q289L of adenosine/Methylthioadenosine phosphorylase from Schistosoma mansoni in complex with Tubercidin | | Descriptor: | '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, Methylthioadenosine phosphorylase, SULFATE ION | | Authors: | Torini, J.R, Brandao-Neto, J, DeMarco, R, Pereira, H.M. | | Deposit date: | 2015-12-08 | | Release date: | 2016-12-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway.
PLoS Negl Trop Dis, 10, 2016
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6G7H
 | | Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: resting state structure | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | | Deposit date: | 2018-04-06 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser.
Science, 361, 2018
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8BSZ
 | | Notum Inhibitor ARUK3005522 | | Descriptor: | (3~{a}~{R})-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-27 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
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6NZG
 | | Bacteroides uniformis beta-glucuronidase 2 covalently bound to cyclophellitol-6-carboxylate aziridine | | Descriptor: | (1S,2R,3S,4S,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid, Beta-galactosidase, CALCIUM ION, ... | | Authors: | Pellock, S.J, Jariwala, P.B, Redinbo, M.R. | | Deposit date: | 2019-02-13 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovering the Microbial Enzymes Driving Drug Toxicity with Activity-Based Protein Profiling.
Acs Chem.Biol., 15, 2020
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5BZP
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8BPY
 | | X-RAY STRUCTURE OF PDE9A IN COMPLEX WITH Inhibitor 13A | | Descriptor: | (8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Steuber, H. | | Deposit date: | 2022-11-18 | | Release date: | 2022-12-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | BAY-7081: A Potent, Selective, and Orally Bioavailable Cyanopyridone-Based PDE9A Inhibitor.
J.Med.Chem., 65, 2022
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5G0O
 | | Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with 4-METHYL-6-(2-(5-(4-METHYLPIPERAZIN-1-YL) PYRIDIN-3-YL)ETHYL)PYRIDIN-2-AMINE | | Descriptor: | 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2016-03-21 | | Release date: | 2016-06-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Electrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide Synthase.
Biochemistry, 55, 2016
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5FZ3
 | | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 3,6-Dihydroxybenzonorbornane (N08776b) (ligand modelled based on PANDDA event map) | | Descriptor: | (1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-diol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Pearce, N, Talon, R, Collins, P, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-10 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with N08776B
To be Published
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6WZ6
 | | Complex of mutant (K173M) of Pseudomonas 7A Glutaminase-Asparaginase with L-Glu at pH 5. Covalent acyl-enzyme intermediate | | Descriptor: | 1,2-ETHANEDIOL, GLUTAMIC ACID, Glutaminase-asparaginase | | Authors: | Strzelczyk, P, Zhang, D, Wlodawer, A, Lubkowski, J. | | Deposit date: | 2020-05-13 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Generalized enzymatic mechanism of catalysis by tetrameric L-asparaginases from mesophilic bacteria.
Sci Rep, 10, 2020
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6NG5
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-6-(3-fluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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6GVD
 | | Alpha-galactosidase from Thermotoga maritima in complex with cyclohexene-based carbasugar mimic of galactose | | Descriptor: | (1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol, Alpha-galactosidase, MAGNESIUM ION, ... | | Authors: | Gloster, T.M, Pengelly, R.J. | | Deposit date: | 2018-06-20 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level.
Nat Commun, 9, 2018
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