8EOO
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![BU of 8eoo by Molmil](/molmil-images/mine/8eoo) | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing human antibodies WRAIR-2063 and WRAIR-2151 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Spike protein S1, ... | Authors: | Jensen, J.L, Sankhala, R.S, Joyce, M.G. | Deposit date: | 2022-10-03 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Targeting the Spike Receptor Binding Domain Class V Cryptic Epitope by an Antibody with Pan-Sarbecovirus Activity. J.Virol., 97, 2023
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8USR
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![BU of 8usr by Molmil](/molmil-images/mine/8usr) | IL17A homodimer complexed to Compound 23 | Descriptor: | Interleukin-17A, ~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide | Authors: | Argiriadi, M.A, Ramos, A.L. | Deposit date: | 2023-10-29 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to In Vivo Active Compounds. J.Med.Chem., 67, 2024
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2Z4Y
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![BU of 2z4y by Molmil](/molmil-images/mine/2z4y) | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with magnesium and BPH-252 | Descriptor: | (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID), Geranylgeranyl pyrophosphate synthetase, MAGNESIUM ION | Authors: | Chen, C.K.-M, Guo, R.T, Hudock, M, Cao, R, Oldfield, E, Wang, A.H.-J. | Deposit date: | 2007-06-26 | Release date: | 2008-07-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation J.Med.Chem., 51, 2008
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1AX8
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![BU of 1ax8 by Molmil](/molmil-images/mine/1ax8) | Human obesity protein, leptin | Descriptor: | OBESITY PROTEIN | Authors: | Zhang, F, Beals, J.M, Briggs, S.L, Clawson, D.K, Wery, J.-P, Schevitz, R.W. | Deposit date: | 1997-10-31 | Release date: | 1998-11-25 | Last modified: | 2012-05-09 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of the obese protein leptin-E100. Nature, 387, 1997
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7MTC
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![BU of 7mtc by Molmil](/molmil-images/mine/7mtc) | Structure of freshly purified SARS-CoV-2 S2P spike at pH 7.4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Tsybovsky, Y, Olia, A.S, Kwong, P.D. | Deposit date: | 2021-05-13 | Release date: | 2021-09-15 | Last modified: | 2021-10-13 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | SARS-CoV-2 S2P spike ages through distinct states with altered immunogenicity. J.Biol.Chem., 297, 2021
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7MTE
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![BU of 7mte by Molmil](/molmil-images/mine/7mte) | |
8USS
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![BU of 8uss by Molmil](/molmil-images/mine/8uss) | IL17A complexed to Compound 7 | Descriptor: | 4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide, CHLORIDE ION, Interleukin-17A | Authors: | Argiriadi, M.A, Ramos, A.L. | Deposit date: | 2023-10-29 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to In Vivo Active Compounds. J.Med.Chem., 67, 2024
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6R8X
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![BU of 6r8x by Molmil](/molmil-images/mine/6r8x) | |
5NDF
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![BU of 5ndf by Molmil](/molmil-images/mine/5ndf) | Small-molecule inhibition of ppGalNAc-Ts selectively reduces mucin-type O-glycosylation | Descriptor: | 1,2-ETHANEDIOL, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, MANGANESE (II) ION, ... | Authors: | Hurtado-Guerrero, R, De las Rivas, M. | Deposit date: | 2017-03-08 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The small molecule luteolin inhibits N-acetyl-alpha-galactosaminyltransferases and reduces mucin-type O-glycosylation of amyloid precursor protein. J. Biol. Chem., 292, 2017
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6VYC
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![BU of 6vyc by Molmil](/molmil-images/mine/6vyc) | Crystal structure of WD-repeat domain of human WDR91 | Descriptor: | UNKNOWN ATOM OR ION, WD repeat-containing protein 91 | Authors: | Halabelian, L, Hutchinson, A, Li, Y, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-26 | Release date: | 2020-03-25 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning. J.Med.Chem., 66, 2023
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7YID
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![BU of 7yid by Molmil](/molmil-images/mine/7yid) | Human KCNH5 closed state 1 | Descriptor: | POTASSIUM ION, Potassium voltage-gated channel subfamily H member 5 | Authors: | Zhang, M.F. | Deposit date: | 2022-07-16 | Release date: | 2023-04-05 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Mechanism underlying delayed rectifying in human voltage-mediated activation Eag2 channel. Nat Commun, 14, 2023
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5AZC
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5AZB
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![BU of 5azb by Molmil](/molmil-images/mine/5azb) | Crystal structure of Escherichia coli Lgt in complex with phosphatidylglycerol and the inhibitor palmitic acid | Descriptor: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, PALMITIC ACID, Prolipoprotein diacylglyceryl transferase, ... | Authors: | Zhang, X.C, Mao, G, Zhao, Y. | Deposit date: | 2015-09-30 | Release date: | 2016-01-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of E. coli lipoprotein diacylglyceryl transferase Nat Commun, 7, 2016
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2Z4Z
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![BU of 2z4z by Molmil](/molmil-images/mine/2z4z) | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with magnesium and BPH-sc01 | Descriptor: | (6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID), Geranylgeranyl pyrophosphate synthetase, MAGNESIUM ION | Authors: | Chen, C.K.-M, Guo, R.T, Hudock, M, Cao, R, Oldfield, E, Wang, A.H.-J. | Deposit date: | 2007-06-26 | Release date: | 2008-07-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation J.Med.Chem., 51, 2008
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2Z50
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![BU of 2z50 by Molmil](/molmil-images/mine/2z50) | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with BPH-28 | Descriptor: | (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID), Geranylgeranyl pyrophosphate synthetase | Authors: | Guo, R.T, Chen, C.K.-M, Hudock, M, Cao, R, Oldfield, E, Wang, A.H.-J. | Deposit date: | 2007-06-26 | Release date: | 2008-07-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation J.Med.Chem., 51, 2008
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4RA5
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![BU of 4ra5 by Molmil](/molmil-images/mine/4ra5) | Human Protein Kinase C THETA IN COMPLEX WITH LIGAND COMPOUND 11a (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one) | Descriptor: | (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, 1,2-ETHANEDIOL, HUMAN PROTEIN KINASE C THETA, ... | Authors: | Argiriadi, M.A, George, D.M. | Deposit date: | 2014-09-09 | Release date: | 2014-10-08 | Last modified: | 2015-02-04 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Optimized Protein Kinase C theta (PKC theta ) Inhibitors Reveal Only Modest Anti-inflammatory Efficacy in a Rodent Model of Arthritis. J.Med.Chem., 58, 2015
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5K9J
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![BU of 5k9j by Molmil](/molmil-images/mine/5k9j) | Crystal structure of multidonor HV6-1-class broadly neutralizing Influenza A antibody 56.a.09 isolated following H5 immunization. | Descriptor: | 56.a.09 heavy chain, 56.a.09 light chain, POLYETHYLENE GLYCOL (N=34) | Authors: | Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D. | Deposit date: | 2016-05-31 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses. Cell, 166, 2016
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3NXS
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![BU of 3nxs by Molmil](/molmil-images/mine/3nxs) | |
6WIY
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![BU of 6wiy by Molmil](/molmil-images/mine/6wiy) | Crystal structure of Fab 54-1G05 | Descriptor: | Fab 54-1G05 heavy chain, Fab 54-1G05 light chain, GLYCEROL | Authors: | Wu, N.C, Wilson, I.A. | Deposit date: | 2020-04-11 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Convergent Evolution in Breadth of Two VH6-1-Encoded Influenza Antibody Clonotypes from a Single Donor. Cell Host Microbe, 28, 2020
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4QQC
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![BU of 4qqc by Molmil](/molmil-images/mine/4qqc) | Crystal Structure of FGF Receptor (FGFR) 4 Kinase Domain in Complex with FIIN-2, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR Kinase Gate-Keeper Mutations | Descriptor: | Fibroblast growth factor receptor 4, N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide, SULFATE ION | Authors: | Huang, Z, Mohammadi, M. | Deposit date: | 2014-06-27 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Development of covalent inhibitors that can overcome resistance to first-generation FGFR kinase inhibitors. Proc.Natl.Acad.Sci.USA, 111, 2014
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6WIZ
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![BU of 6wiz by Molmil](/molmil-images/mine/6wiz) | Crystal structure of Fab 54-1G05 bound to H1 influenza hemagglutinin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab 54-1G05 heavy chain, Fab 54-1G05 light chain, ... | Authors: | Wu, N.C, Wilson, I.A. | Deposit date: | 2020-04-11 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (4.2 Å) | Cite: | Convergent Evolution in Breadth of Two VH6-1-Encoded Influenza Antibody Clonotypes from a Single Donor. Cell Host Microbe, 28, 2020
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5K9K
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![BU of 5k9k by Molmil](/molmil-images/mine/5k9k) | Crystal structure of multidonor HV6-1-class broadly neutralizing Influenza A antibody 56.a.09 in complex with Hemagglutinin Hong Kong 1968. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 56.a.09 Heavy chain, ... | Authors: | Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D. | Deposit date: | 2016-05-31 | Release date: | 2016-12-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.97 Å) | Cite: | Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses. Cell, 166, 2016
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5KAN
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![BU of 5kan by Molmil](/molmil-images/mine/5kan) | Crystal structure of multidonor HV1-18-class broadly neutralizing Influenza A antibody 16.g.07 in complex with A/Hong Kong/1-4-MA21-1/1968 (H3N2) Hemagglutinin | Descriptor: | 16.g.07 Heavy chain, 16.g.07 Light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D. | Deposit date: | 2016-06-01 | Release date: | 2016-11-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.785 Å) | Cite: | Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses. Cell(Cambridge,Mass.), 166, 2016
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4R6V
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![BU of 4r6v by Molmil](/molmil-images/mine/4r6v) | Crystal Structure of FGF Receptor (FGFR) 4 Kinase Harboring the V550L Gate-Keeper Mutation in Complex with FIIN-3, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR kinase Gate-Keeper Mutations | Descriptor: | Fibroblast growth factor receptor 4, N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide, SULFATE ION | Authors: | Huang, Z, Mohammadi, M. | Deposit date: | 2014-08-26 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.353 Å) | Cite: | Development of covalent inhibitors that can overcome resistance to first-generation FGFR kinase inhibitors. Proc.Natl.Acad.Sci.USA, 111, 2014
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3OL3
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![BU of 3ol3 by Molmil](/molmil-images/mine/3ol3) | |