6Q8P
 
 | | Structure of CLK1 with bound N-methyl-10-nitropyrido[3,4-g]quinazolin-2-amine | | Descriptor: | Dual specificity protein kinase CLK1, POTASSIUM ION, ~{N}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-amine | | Authors: | Joerger, A.C, Chatterjee, D, Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Josselin, B, Baratte, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis.
Eur J Med Chem, 166, 2019
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7MLZ
 | | Cryo-EM structure of SARS-CoV-2 spike in complex with neutralizing antibody B1-182.1 that targets the receptor-binding domain | | Descriptor: | B1-182.1 Fab heavy chain, B1-182.1 Fab light chain, Spike protein S1, ... | | Authors: | Zhou, T, Tsybovsky, T, Kwong, P.D. | | Deposit date: | 2021-04-29 | | Release date: | 2021-07-28 | | Last modified: | 2021-08-25 | | Method: | ELECTRON MICROSCOPY (3.71 Å) | | Cite: | Ultrapotent antibodies against diverse and highly transmissible SARS-CoV-2 variants.
Science, 373, 2021
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7MM0
 | | Cryo-EM structure of SARS-CoV-2 spike in complex with neutralizing antibody B1-182.1 that targets the receptor-binding domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, B1-182.1 Fab heavy chain, ... | | Authors: | Zhou, T, Tsybovsky, T, Kwong, P.D. | | Deposit date: | 2021-04-29 | | Release date: | 2021-07-28 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | Ultrapotent antibodies against diverse and highly transmissible SARS-CoV-2 variants.
Science, 373, 2021
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6FGY
 | | Crystal Structure of Human BACE-1 in Complex with amino-1,4-oxazine compound 4 | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.-M, Bourgier, E. | | Deposit date: | 2018-01-11 | | Release date: | 2018-06-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of amino-1,4-oxazines as potent BACE-1 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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6YJC
 | | Crystal structure of p38alpha in complex with SR154 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-02 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.74100935 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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5A7L
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8P08
 | | Crystal structure of human CLK1 in complex with Leucettinib-21 | | Descriptor: | (4~{Z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{R})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{H}-imidazol-5-one, Dual specificity protein kinase CLK1 | | Authors: | Kraemer, A, Schroeder, M, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-05-09 | | Release date: | 2023-05-17 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Chemical, Biochemical, Cellular, and Physiological Characterization of Leucettinib-21, a Down Syndrome and Alzheimer's Disease Drug Candidate.
J.Med.Chem., 66, 2023
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6XCJ
 | | Crystal Structure of DH650 Fab from a Rhesus Macaque in Complex with HIV-1 gp120 Core | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DH650 Fab Heavy Chain, DH650 Fab Light Chain, ... | | Authors: | Raymond, D.D, Chug, H, Harrison, S.C. | | Deposit date: | 2020-06-08 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Recapitulation of HIV-1 Env-antibody coevolution in macaques leading to neutralization breadth.
Science, 371, 2021
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6XRT
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3SE9
 | | Crystal structure of broadly and potently neutralizing antibody VRC-PG04 in complex with HIV-1 gp120 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kwong, P.D, Zhou, T. | | Deposit date: | 2011-06-10 | | Release date: | 2011-08-10 | | Last modified: | 2021-04-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Focused evolution of HIV-1 neutralizing antibodies revealed by structures and deep sequencing.
Science, 333, 2011
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3SE8
 | | Crystal structure of broadly and potently neutralizing antibody VRC03 in complex with HIV-1 gp120 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kwong, P.D, Zhou, T. | | Deposit date: | 2011-06-10 | | Release date: | 2011-08-10 | | Last modified: | 2021-04-07 | | Method: | X-RAY DIFFRACTION (1.895 Å) | | Cite: | Focused evolution of HIV-1 neutralizing antibodies revealed by structures and deep sequencing.
Science, 333, 2011
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4HWK
 | | Crystal structure of human sepiapterin reductase in complex with sulfapyridine | | Descriptor: | 4-amino-N-(pyridin-2-yl)benzenesulfonamide, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Groenlund Pedersen, M, Pojer, F, Johnsson, K. | | Deposit date: | 2012-11-08 | | Release date: | 2013-06-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Tetrahydrobiopterin biosynthesis as an off-target of sulfa drugs.
Science, 340, 2013
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1W82
 | | p38 Kinase crystal structure in complex with small molecule inhibitor | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA | | Authors: | Tickle, J, Jhoti, H, Cleasby, A, Devine, L. | | Deposit date: | 2004-09-16 | | Release date: | 2005-02-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation
J.Med.Chem., 48, 2005
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7BE4
 | | Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR159 | | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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7BE5
 | | Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR276 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8000524 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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6YWK
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, ... | | Authors: | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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6YWM
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, ... | | Authors: | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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6XAF
 | | 1.9A crystal structure of the GTPase domain of Parkinson's disease-associated protein LRRK2 carrying R1398H | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2, MAGNESIUM ION | | Authors: | Hoang, Q.Q, Liao, J, Huang, X, Park, Y, Wu, C.X. | | Deposit date: | 2020-06-04 | | Release date: | 2021-06-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.968 Å) | | Cite: | Structural basis for conformational plasticity in the GTPase domain of the Parkinson's disease-associated protein LRRK2
To be Published
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4J7U
 | | Crystal structure of human sepiapterin reductase in complex with sulfathiazole | | Descriptor: | 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Groenlund Pedersen, M, Pojer, F, Johnsson, K. | | Deposit date: | 2013-02-14 | | Release date: | 2013-06-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Tetrahydrobiopterin biosynthesis as an off-target of sulfa drugs.
Science, 340, 2013
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7AHP
 | | Crystal structure of Ixodes ricinus serpin - Iripin-3 | | Descriptor: | Putative salivary serpin, TRIS-HYDROXYMETHYL-METHYL-AMMONIUM | | Authors: | Kascakova, B, Kuta Smatanova, I, Prudnikova, T. | | Deposit date: | 2020-09-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Iripin-3, a New Salivary Protein Isolated From Ixodes ricinus Ticks, Displays Immunomodulatory and Anti-Hemostatic Properties In Vitro
Front Immunol, 12, 2021
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6XMI
 | | Structure of Fab4 bound to P22 TerL(1-33) | | Descriptor: | Fab Heavy chain, Fab Light chain, Terminase, ... | | Authors: | Cingolani, G, Lokareddy, R, Ko, Y. | | Deposit date: | 2020-06-30 | | Release date: | 2020-08-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Recognition of an alpha-helical hairpin in P22 large terminase by a synthetic antibody fragment.
Acta Crystallogr D Struct Biol, 76, 2020
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7R5H
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7R4T
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5M6E
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone, DIMETHYL SULFOXIDE, E3 ubiquitin-protein ligase XIAP, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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5M6N
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone, Baculoviral IAP repeat-containing protein 2, SULFATE ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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