8ESA
 
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8ES7
 | | CryoEM structure of PN45545 TCR-CD3 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Saotome, K, Franklin, M.C. | | Deposit date: | 2022-10-13 | | Release date: | 2023-05-03 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | Structural analysis of cancer-relevant TCR-CD3 and peptide-MHC complexes by cryoEM.
Nat Commun, 14, 2023
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8ES8
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6XKR
 | | Structure of Sasanlimab Fab in complex with PD-1 | | Descriptor: | GLYCEROL, Programmed cell death protein 1, Sasanlimab Fab Heavy chain, ... | | Authors: | Kimberlin, C.R, Chin, S.M. | | Deposit date: | 2020-06-27 | | Release date: | 2020-09-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Pharmacologic Properties and Preclinical Activity of Sasanlimab, A High-affinity Engineered Anti-Human PD-1 Antibody.
Mol.Cancer Ther., 19, 2020
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5MX7
 | | 1a,20S-dihydroxyvitamin D3 VDR complex | | Descriptor: | 1a,20S-dihydroxyvitamin D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N, Belorusova, A.Y. | | Deposit date: | 2017-01-21 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | 1 alpha,20S-Dihydroxyvitamin D3 Interacts with Vitamin D Receptor: Crystal Structure and Route of Chemical Synthesis.
Sci Rep, 7, 2017
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3U0T
 | | Fab-antibody complex | | Descriptor: | Amyloid beta A4 protein, ponezumab HC Fab, ponezumab LC Fab | | Authors: | LaPorte, S.L, Pons, J.P. | | Deposit date: | 2011-09-29 | | Release date: | 2012-01-11 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Basis of C-terminal beta-Amyloid Peptide Binding by the Antibody Ponezumab for the Treatment of Alzheimer's Disease
J.Mol.Biol., 421, 2012
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1DMB
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3SQO
 | | PCSK9 J16 Fab complex | | Descriptor: | J16 Heavy chain, J16 Light chain, PCSK9 prodomain, ... | | Authors: | Strop, P. | | Deposit date: | 2011-07-05 | | Release date: | 2012-05-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Proprotein convertase substilisin/kexin type 9 antagonism reduces low-density lipoprotein cholesterol in statin-treated hypercholesterolemic nonhuman primates.
J.Pharmacol.Exp.Ther., 340, 2012
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3UC7
 | | Trp-cage cyclo-TC1 - monoclinic crystal form | | Descriptor: | CHLORIDE ION, Cyclo-TC1 | | Authors: | Scian, M, Le Trong, I, Stenkamp, R.E, Andersen, N.H. | | Deposit date: | 2011-10-26 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal and NMR structures of a Trp-cage mini-protein benchmark for computational fold prediction.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3UC8
 | | Trp-cage cyclo-TC1 - tetragonal crystal form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, cyclo-TC1 | | Authors: | Scian, M, Le Trong, I, Stenkamp, R.E, Andersen, N.H. | | Deposit date: | 2011-10-26 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Crystal and NMR structures of a Trp-cage mini-protein benchmark for computational fold prediction.
Proc.Natl.Acad.Sci.USA, 109, 2012
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6DO0
 | | Crystal structure of the multidrug binding transcriptional regulator LmrR in complex with Rhodium Bis-diphosphine Complex | | Descriptor: | Transcriptional regulator, PadR-like family, bis[diethyl(methyl)-lambda~5~-phosphanyl]{bis[{[(2-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-oxoethyl)amino]methyl}(diethyl)-lambda~5~-phosphanyl]}rhodium | | Authors: | Zadvornyy, O.A, Laureanti, J.A, Katipamula, S, O'Hagan, M, Peters, J.W. | | Deposit date: | 2018-06-08 | | Release date: | 2019-02-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.798 Å) | | Cite: | Protein Scaffold Activates Catalytic CO2 Hydrogenation by a Rhodium Bis(diphosphine) Complex
Acs Catalysis, 9, 2019
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2JOF
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5C45
 | | Selective Small Molecule Inhibition of the FMN Riboswitch | | Descriptor: | (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-06-17 | | Release date: | 2015-10-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Selective small-molecule inhibition of an RNA structural element.
Nature, 526, 2015
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7V12
 | | Factor XIa in Complex with Compound 2f | | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V0Z
 | | Factor XIa in Complex with Compound 2a | | Descriptor: | Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V10
 | | Factor XIa in Complex with Compound 2d | | Descriptor: | CITRIC ACID, Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V14
 | | Factor XIa in Complex with Compound 2h | | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Cedervall, P, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.697 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V18
 | | Factor XIa in Complex with Compound 3f | | Descriptor: | 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.732 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V17
 | | Factor XIa in Complex with Compound 2k | | Descriptor: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M, Cedervall, P. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.522 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V13
 | | Factor XIa in Complex with Compound 2g | | Descriptor: | 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M, Cedervall, P. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.589 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V16
 | | Factor XIa in Complex with Compound 2j | | Descriptor: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.505 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V11
 | | Factor XIa in Complex with Compound 2e | | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.472 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V15
 | | Factor XIa in Complex with Compound 2i | | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Cedervall, P, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.679 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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1MDQ
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5KX9
 | | Selective Small Molecule Inhibition of the FMN Riboswitch | | Descriptor: | (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch.
Rna Biol., 13, 2016
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