8JEO
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![BU of 8jeo by Molmil](/molmil-images/mine/8jeo) | Crystal structure of TIGIT in complexed with Tiragolumab | Descriptor: | T-cell immunoreceptor with Ig and ITIM domains, antibody heavy chain, antibody light chain | Authors: | Sun, J, Zhang, X.X, Song, J. | Deposit date: | 2023-05-16 | Release date: | 2024-02-28 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Structural insights into the unique pH-responsive characteristics of the anti-TIGIT therapeutic antibody Ociperlimab. Structure, 32, 2024
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3GBK
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![BU of 3gbk by Molmil](/molmil-images/mine/3gbk) | Crystal Structure of Human PPAR-gamma Ligand Binding Domain Complexed with a Potent and Selective Agonist | Descriptor: | 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Peng, Y.-H, Lin, C.-H, Hsieh, H.-P, Wu, S.-Y. | Deposit date: | 2009-02-19 | Release date: | 2009-12-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and structural analysis of novel pharmacophores for potent and selective peroxisome proliferator-activated receptor gamma agonists J.Med.Chem., 52, 2009
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2G0H
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![BU of 2g0h by Molmil](/molmil-images/mine/2g0h) | Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities | Descriptor: | N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE, Peroxisome proliferator-activated receptor gamma | Authors: | Lu, I.L, Peng, Y.H, Huang, C.F, Lin, Y.T, Hsu, J.T.A, Wu, S.Y. | Deposit date: | 2006-02-13 | Release date: | 2006-05-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities J.Med.Chem., 49, 2006
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4ZPV
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![BU of 4zpv by Molmil](/molmil-images/mine/4zpv) | Structure of MERS-Coronavirus Spike Receptor-binding Domain (England1 Strain) in Complex with Vaccine-Elicited Murine Neutralizing Antibody D12 (Crystal Form 2) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D12 Fab Heavy chain, D12 Fab light chain, ... | Authors: | Joyce, M.G, Mascola, J.R, Graham, B.S, Kwong, P.D. | Deposit date: | 2015-05-08 | Release date: | 2015-10-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Evaluation of candidate vaccine approaches for MERS-CoV. Nat Commun, 6, 2015
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4ZPW
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![BU of 4zpw by Molmil](/molmil-images/mine/4zpw) | Structure of unbound MERS-CoV spike receptor-binding domain (England1 strain). | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PHOSPHATE ION, Spike glycoprotein | Authors: | Joyce, M.G, Mascola, J.R, Graham, B.S, Kwong, P.D. | Deposit date: | 2015-05-08 | Release date: | 2015-08-12 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.023 Å) | Cite: | Evaluation of candidate vaccine approaches for MERS-CoV. Nat Commun, 6, 2015
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7JV9
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![BU of 7jv9 by Molmil](/molmil-images/mine/7jv9) | Human CD73 (ecto 5'-nucleotidase) in complex with compound 12 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... | Authors: | Gibbons, P, Du, X. | Deposit date: | 2020-08-20 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production. J.Med.Chem., 63, 2020
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7JV8
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![BU of 7jv8 by Molmil](/molmil-images/mine/7jv8) | Human CD73 (ecto 5'-nucleotidase) in complex with compound 35 | Descriptor: | 5'-nucleotidase, 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, ... | Authors: | Gibbons, P, Du, X. | Deposit date: | 2020-08-20 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production. J.Med.Chem., 63, 2020
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2BAX
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![BU of 2bax by Molmil](/molmil-images/mine/2bax) | Atomic Resolution Structure of the Double Mutant (K53,56M) of Bovine Pancreatic Phospholipase A2 | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | Authors: | Sekar, K, Yogavel, M, Velmurugan, D, Dauter, Z, Dauter, M, Tsai, M.D. | Deposit date: | 2005-10-15 | Release date: | 2005-10-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Atomic resolution (0.97 A) structure of the triple mutant (K53,56,121M) of bovine pancreatic phospholipase A2. Acta Crystallogr.,Sect.F, 61, 2005
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4ZRT
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![BU of 4zrt by Molmil](/molmil-images/mine/4zrt) | PTP1BC215S bound to Nephrin peptide substrate | Descriptor: | CHLORIDE ION, GLY-PRO-LEU-PTR-ASP-GLU, GLYCEROL, ... | Authors: | Selner, N.G, Bell, C.E, Pei, D. | Deposit date: | 2015-05-12 | Release date: | 2015-06-24 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Diverse levels of sequence selectivity and catalytic efficiency of protein-tyrosine phosphatases. Biochemistry, 53, 2014
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2G0G
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![BU of 2g0g by Molmil](/molmil-images/mine/2g0g) | Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities | Descriptor: | 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE, Peroxisome proliferator-activated receptor gamma | Authors: | Lu, I.L, Peng, Y.H, Huang, C.F, Lin, Y.T, Hsu, J.T.A, Wu, S.Y. | Deposit date: | 2006-02-13 | Release date: | 2006-05-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities J.Med.Chem., 49, 2006
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2B96
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![BU of 2b96 by Molmil](/molmil-images/mine/2b96) | Third Calcium ion found in an inhibitor bound phospholipase A2 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-METHOXYBENZOIC ACID, CALCIUM ION, ... | Authors: | Sekar, K, Velmurugan, D, Yamane, T, Tsai, M.D. | Deposit date: | 2005-10-11 | Release date: | 2006-03-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Third Calcium ion found in an inhibitor bound phospholipase A2 Acta Crystallogr.,Sect.D, 62, 2006
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4OM1
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![BU of 4om1 by Molmil](/molmil-images/mine/4om1) | Crystal structure of antibody VRC07-I30Q, G54W, S58N in complex with clade A/E 93TH057 HIV-1 gp120 core | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen binding fragment of heavy chain: Antibody VRC01, Antigen binding fragment of light chain: Antibody VRC01, ... | Authors: | Kwon, Y.D, Kwong, P.D. | Deposit date: | 2014-01-25 | Release date: | 2014-09-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.131 Å) | Cite: | Enhanced Potency of a Broadly Neutralizing HIV-1 Antibody In Vitro Improves Protection against Lentiviral Infection In Vivo. J.Virol., 88, 2014
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4OLU
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![BU of 4olu by Molmil](/molmil-images/mine/4olu) | Crystal structure of antibody VRC07 in complex with clade A/E 93TH057 HIV-1 gp120 core | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen binding fragment of heavy chain: Antibody VRC01, Antigen binding fragment of light chain: Antibody VRC01, ... | Authors: | Kwon, Y.D, Kwong, P.D. | Deposit date: | 2014-01-25 | Release date: | 2014-09-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.202 Å) | Cite: | Enhanced Potency of a Broadly Neutralizing HIV-1 Antibody In Vitro Improves Protection against Lentiviral Infection In Vivo. J.Virol., 88, 2014
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4OLY
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8FQ7
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![BU of 8fq7 by Molmil](/molmil-images/mine/8fq7) | Nanobody with WIW inserted in CDR3 loop to Inhibit Growth of Alzheimer's Tau fibrils | Descriptor: | GLYCEROL, Nanobody with WIW insert in CDR3 loop to target tau fibrils | Authors: | Abskharon, R, Sawaya, M.R, Cascio, D.C, Eisenberg, D.S. | Deposit date: | 2023-01-05 | Release date: | 2023-10-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-based design of nanobodies that inhibit seeding of Alzheimer's patient-extracted tau fibrils. Proc.Natl.Acad.Sci.USA, 120, 2023
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4OM0
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![BU of 4om0 by Molmil](/molmil-images/mine/4om0) | |
4OLW
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![BU of 4olw by Molmil](/molmil-images/mine/4olw) | |
7WUE
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![BU of 7wue by Molmil](/molmil-images/mine/7wue) | Crystal structure of SARS-CoV-2 Receptor Binding Domain in complex with the monoclonal antibody m31A7 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Mohapatra, A. | Deposit date: | 2022-02-08 | Release date: | 2022-03-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Vaccination with SARS-CoV-2 spike protein lacking glycan shields elicits enhanced protective responses in animal models. Sci Transl Med, 14, 2022
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4OLX
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8GVJ
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![BU of 8gvj by Molmil](/molmil-images/mine/8gvj) | Crystal structure of cMET kinase domain bound by D6808 | Descriptor: | (1^4Z,5^2E)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione, Hepatocyte growth factor receptor | Authors: | Chen, Y.H, Qu, L.Z. | Deposit date: | 2022-09-15 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment. J.Med.Chem., 65, 2022
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4OLV
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4O0Z
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![BU of 4o0z by Molmil](/molmil-images/mine/4o0z) | |
8Y22
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![BU of 8y22 by Molmil](/molmil-images/mine/8y22) | FGFR1 kinase domain with a covalent inhibitor 9g | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, ~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide | Authors: | Chen, X.J, Chen, Y.H. | Deposit date: | 2024-01-25 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.792 Å) | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors. Eur.J.Med.Chem., 275, 2024
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8XZ7
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![BU of 8xz7 by Molmil](/molmil-images/mine/8xz7) | FGFR1 kinase domain with a covalent inhibitor 10h | Descriptor: | 5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide, Fibroblast growth factor receptor 1, SULFATE ION | Authors: | Chen, X.J, Chen, Y.H. | Deposit date: | 2024-01-20 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors. Eur.J.Med.Chem., 275, 2024
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4O10
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![BU of 4o10 by Molmil](/molmil-images/mine/4o10) | Structural and Biochemical Analyses of the Catalysis and Potency Impact of Inhibitor Phosphoribosylation by Human Nicotinamide Phosphoribosyltransferase | Descriptor: | 1,2-ETHANEDIOL, N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Oh, A, Wang, W. | Deposit date: | 2013-12-14 | Release date: | 2014-06-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural and biochemical analyses of the catalysis and potency impact of inhibitor phosphoribosylation by human nicotinamide phosphoribosyltransferase. Chembiochem, 15, 2014
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