6X9H
 
 | | Molecular mechanism and structural basis of small-molecule modulation of acid-sensing ion channel 1 (ASIC1) | | Descriptor: | 2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acid-sensing ion channel 1, ... | | Authors: | Liu, Y, Ma, J, DesJarlais, R.L, Hagan, R, Rech, J, Lin, D, Liu, C, Miller, R, Schoellerman, J, Luo, J, Letavic, M, Grasberger, B, Maher, M. | | Deposit date: | 2020-06-02 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Molecular mechanism and structural basis of small-molecule modulation of the gating of acid-sensing ion channel 1.
Commun Biol, 4, 2021
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1A0M
 | | 1.1 ANGSTROM CRYSTAL STRUCTURE OF A-CONOTOXIN [TYR15]-EPI | | Descriptor: | ALPHA-CONOTOXIN [TYR15]-EPI | | Authors: | Hu, S.-H, Loughnan, M, Miller, R, Weeks, C.M, Blessing, R.H, Alewood, P.F, Lewis, R.J, Martin, J.L. | | Deposit date: | 1997-12-03 | | Release date: | 1999-01-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | The 1.1 A resolution crystal structure of [Tyr15]EpI, a novel alpha-conotoxin from Conus episcopatus, solved by direct methods.
Biochemistry, 37, 1998
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1AHO
 | | THE AB INITIO STRUCTURE DETERMINATION AND REFINEMENT OF A SCORPION PROTEIN TOXIN | | Descriptor: | TOXIN II | | Authors: | Smith, G.D, Blessing, R.H, Ealick, S.E, Fontecilla-Camps, J.C, Hauptman, H.A, Housset, D, Langs, D.A, Miller, R. | | Deposit date: | 1997-04-08 | | Release date: | 1997-10-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Ab initio structure determination and refinement of a scorpion protein toxin.
Acta Crystallogr.,Sect.D, 53, 1997
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1DPL
 | | A-DNA DECAMER GCGTA(T23)TACGC WITH INCORPORATED 2'-METHOXY-3'-METHYLENEPHOSPHATE-THYMIDINE | | Descriptor: | 5'-D(*GP*CP*GP*TP*AP*(T23)P*AP*CP*GP*C)-3', MAGNESIUM ION, SPERMINE | | Authors: | Egli, M, Tereshko, V, Teplova, M, Minasov, G, Joachimiak, A, Sanishvili, R, Weeks, C.M, Miller, R, Maier, M.A, An, H, Dan Cook, P, Manoharan, M. | | Deposit date: | 1999-12-27 | | Release date: | 2000-04-04 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (0.83 Å) | | Cite: | X-ray crystallographic analysis of the hydration of A- and B-form DNA at atomic resolution.
Biopolymers, 48, 1998
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1DPN
 | | B-DODECAMER CGCGAA(TAF)TCGCG WITH INCORPORATED 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*(TAF)P*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | | Authors: | Egli, M, Tereshko, V, Teplova, M, Minasov, G, Joachimiak, A, Sanishvili, R, Weeks, C.M, Miller, R, Maier, M.A, An, H, Dan Cook, P, Manoharan, M. | | Deposit date: | 1999-12-27 | | Release date: | 2000-04-04 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | X-ray crystallographic analysis of the hydration of A- and B-form DNA at atomic resolution.
Biopolymers, 48, 1998
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8FU3
 | | Structure Of Respiratory Syncytial Virus Polymerase with Novel Non-Nucleoside Inhibitor | | Descriptor: | 8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide, Phosphoprotein, RNA-directed RNA polymerase L | | Authors: | Yu, X, Abeywickrema, P, Bonneux, B, Behera, I, Jacoby, E, Fung, A, Adhikary, S, Bhaumik, A, Carbajo, R.J, Bruyn, S.D, Miller, R, Patrick, A, Pham, Q, Piassek, M, Verheyen, N, Shareef, A, Sutto-Ortiz, P, Ysebaert, N, Vlijmen, H.V, Jonckers, T.H.M, Herschke, F, McLellan, J.S, Decroly, E, Fearns, R, Grosse, S, Roymans, D, Sharma, S, Rigaux, P, Jin, Z. | | Deposit date: | 2023-01-16 | | Release date: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (2.88 Å) | | Cite: | Structural and mechanistic insights into the inhibition of respiratory syncytial virus polymerase by a non-nucleoside inhibitor.
Commun Biol, 6, 2023
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8SWK
 | | Cryo-EM structure of NLRP3 closed hexamer | | Descriptor: | 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea, ADENOSINE-5'-TRIPHOSPHATE, NACHT, ... | | Authors: | Yu, X, Matico, R.E, Miller, R, Schoubroeck, B.V, Grauwen, K, Suarez, J, Pietrak, B, Haloi, N, Yin, Y, Tresadern, G.J, Perez-Benito, L, Lindahl, E, Bottelbergs, A, Oehlrich, D, Opdenbosch, N.V, Sharma, S. | | Deposit date: | 2023-05-18 | | Release date: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (4.32 Å) | | Cite: | Cryo-EM structures of NLRP3 reveal its self-activation mechanism
Nat Commun, 2024
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8SXN
 | | Structure of NLRP3 and NEK7 complex | | Descriptor: | 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea, ADENOSINE-5'-TRIPHOSPHATE, NACHT, ... | | Authors: | Yu, X, Matico, R.E, Miller, R, Schoubroeck, B.V, Grauwen, K, Suarez, J, Pietrak, B, Haloi, N, Yin, Y, Tresadern, G.J, Perez-Benito, L, Lindahl, E, Bottelbergs, A, Oehlrich, D, Opdenbosch, N.V, Sharma, S. | | Deposit date: | 2023-05-22 | | Release date: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (4.04 Å) | | Cite: | Cryo-EM structures of NLRP3 reveal its self-activation mechanism
Nat Commun, 2024
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8SWF
 | | Cryo-EM structure of NLRP3 open octamer | | Descriptor: | NACHT, LRR and PYD domains-containing protein 3 | | Authors: | Yu, X, Matico, R.E, Miller, R, Schoubroeck, B.V, Grauwen, K, Suarez, J, Pietrak, B, Haloi, N, Yin, Y, Tresadern, G.J, Perez-Benito, L, Lindahl, E, Bottelbergs, A, Oehlrich, D, Opdenbosch, N.V, Sharma, S. | | Deposit date: | 2023-05-18 | | Release date: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (3.39 Å) | | Cite: | Cryo-EM structures of NLRP3 reveal its self-activation mechanism
Nat Commun, 2024
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8FW2
 | | Cryo-EM structure of full-length human NLRC4 inflammasome with C11 symmetry | | Descriptor: | NLR family CARD domain-containing protein 4 | | Authors: | Matico, R.E, Yu, X, Miller, R, Somani, S, Ricketts, M.D, Kumar, N, Steele, R.A, Medley, Q, Berger, S, Faustin, B, Sharma, S. | | Deposit date: | 2023-01-20 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural basis of the human NAIP/NLRC4 inflammasome assembly and pathogen sensing.
Nat.Struct.Mol.Biol., 31, 2024
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8FVU
 | | Cryo-EM structure of human Needle/NAIP/NLRC4 (R288A) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Baculoviral IAP repeat-containing protein 1, Lethal factor,Type III secretion system protein, ... | | Authors: | Matico, R.E, Yu, X, Miller, R, Somani, S, Ricketts, M.D, Kumar, N, Steele, R.A, Medley, Q, Berger, S, Faustin, B, Sharma, S. | | Deposit date: | 2023-01-19 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural basis of the human NAIP/NLRC4 inflammasome assembly and pathogen sensing.
Nat.Struct.Mol.Biol., 31, 2024
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8FW9
 | | Cryo-EM structure of full-length human NLRC4 inflammasome with C12 symmetry | | Descriptor: | NLR family CARD domain-containing protein 4 | | Authors: | Matico, R.E, Yu, X, Miller, R, Somani, S, Ricketts, M.D, Kumar, N, Steele, R.A, Medley, Q, Berger, S, Faustin, B, Sharma, S. | | Deposit date: | 2023-01-20 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (4.46 Å) | | Cite: | Structural basis of the human NAIP/NLRC4 inflammasome assembly and pathogen sensing.
Nat.Struct.Mol.Biol., 31, 2024
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5KQ5
 | | AMPK bound to allosteric activator | | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2016-07-05 | | Release date: | 2016-08-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.41 Å) | | Cite: | Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy.
J.Med.Chem., 59, 2016
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8S8C
 | | Structure of Kras in complex with inhibitor MK-1084 | | Descriptor: | (5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Day, P.J, Cleasby, A. | | Deposit date: | 2024-03-06 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of MK-1084: An Orally Bioavailable and Low-Dose KRAS G12C Inhibitor.
J.Med.Chem., 67, 2024
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7YXU
 | | Crystal structure of agonistic antibody 1618 fab domain bound to human 4-1BB. | | Descriptor: | MANGANESE (II) ION, Tumor necrosis factor receptor superfamily member 9, heavy chain of Fab, ... | | Authors: | Hakansson, M, Rose, N, Petersson, J, Enell Smith, K, Thorolfsson, M, von Schantz, L. | | Deposit date: | 2022-02-16 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | The Bispecific Tumor Antigen-Conditional 4-1BB x 5T4 Agonist, ALG.APV-527, Mediates Strong T-Cell Activation and Potent Antitumor Activity in Preclinical Studies.
Mol.Cancer Ther., 22, 2023
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8E1G
 | | SARS-CoV-2 RBD in complex with Omicron-neutralizing antibody 2A10 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2A10 Fab, heavy chain, ... | | Authors: | Wasserman, H, Hastie, K.M, Buck, T.K, Saphire, E.O. | | Deposit date: | 2022-08-10 | | Release date: | 2023-06-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Potent Omicron-neutralizing antibodies isolated from a patient vaccinated 6 months before Omicron emergence.
Cell Rep, 42, 2023
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6E4T
 | | Structure of AMPK bound to activator | | Descriptor: | 1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2018-07-18 | | Release date: | 2018-08-08 | | Last modified: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
J. Med. Chem., 61, 2018
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6E4U
 | | Structure of AMPK bound to activator | | Descriptor: | 1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2018-07-18 | | Release date: | 2018-08-08 | | Last modified: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (3.27 Å) | | Cite: | Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
J. Med. Chem., 61, 2018
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6E4W
 | | Structure of AMPK bound to activator | | Descriptor: | 1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2018-07-18 | | Release date: | 2018-08-08 | | Last modified: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
J. Med. Chem., 61, 2018
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7RRD
 | | IDO1 IN COMPLEX WITH COMPOUND S-1 | | Descriptor: | 3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Oxetane promise delivered: discovery of long acting IDO1 inhibitors suitable for Q3W oral or parenteral dosing
To Be Published
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8T7D
 | | Crystal structure of wild type IDH1 bound to compound 1 | | Descriptor: | Isocitrate dehydrogenase [NADP] cytoplasmic, N-(4-tert-butylphenyl)-7,8-dimethyl-5,11-dihydro-6H-pyrido[2,3-b][1,5]benzodiazepine-6-carboxamide | | Authors: | Lu, J, Abeywickrema, P, Heo, M.R, Parthasarathy, G, McCoy, M, Soisson, S.M. | | Deposit date: | 2023-06-20 | | Release date: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (3.444 Å) | | Cite: | Mechanistic and Biostructural Studies of Mutant IDH1
To Be Published
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8T7N
 | | Crystal structure of the R132H mutant of IDH1 bound to compound 1 | | Descriptor: | Isocitrate dehydrogenase [NADP] cytoplasmic, N-(4-tert-butylphenyl)-7,8-dimethyl-5,11-dihydro-6H-pyrido[2,3-b][1,5]benzodiazepine-6-carboxamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Lu, J, Abeywickrema, P, Heo, M.R, Parthasarathy, G, McCoy, M, Soisson, S.M. | | Deposit date: | 2023-06-20 | | Release date: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Mechanistic and Biostructural Studies of Mutant IDH1
To Be Published
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8T7O
 | | Crystal structure of the R132H mutant of IDH1 bound to AG-120 | | Descriptor: | Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ivosidenib | | Authors: | Lu, J, Abeywickrema, P, Heo, M.R, Parthasarathy, G, McCoy, M, Soisson, S.M. | | Deposit date: | 2023-06-20 | | Release date: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (2.053 Å) | | Cite: | Mechanistic and Biostructural Studies of Mutant IDH1
To Be Published
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8F0G
 | | Structure of SARS-CoV-2 Omicron BA.1 spike in complex with antibody Fab 1C3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody 1C3 Fab Heavy Chain, ... | | Authors: | Yu, X, Zyla, D, Hastie, K.M, Saphire, E.O. | | Deposit date: | 2022-11-02 | | Release date: | 2023-05-03 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Potent Omicron-neutralizing antibodies isolated from a patient vaccinated 6 months before Omicron emergence.
Cell Rep, 42, 2023
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8F0H
 | | Structure of SARS-CoV-2 spike with antibody Fabs 2A10 and 1H2 (Local refinement of the RBD and Fabs 1H2 and 2A10) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody Fab 1H2 heavy chain, Antibody Fab 1H2 light chain, ... | | Authors: | Yu, X, Zyla, D, Hastie, K.M, Saphire, E.O. | | Deposit date: | 2022-11-02 | | Release date: | 2023-05-03 | | Method: | ELECTRON MICROSCOPY (3.18 Å) | | Cite: | Potent Omicron-neutralizing antibodies isolated from a patient vaccinated 6 months before Omicron emergence.
Cell Rep, 42, 2023
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