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6X9H
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BU of 6x9h by Molmil
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
1A0M
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BU of 1a0m by Molmil
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
1AHO
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BU of 1aho by Molmil
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
1DPL
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BU of 1dpl by Molmil
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
1DPN
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BU of 1dpn by Molmil
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
8FU3
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BU of 8fu3 by Molmil
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
8SWK
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BU of 8swk by Molmil
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
8SXN
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BU of 8sxn by Molmil
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
8SWF
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BU of 8swf by Molmil
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
8FW2
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BU of 8fw2 by Molmil
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
8FVU
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BU of 8fvu by Molmil
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
8FW9
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BU of 8fw9 by Molmil
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
5KQ5
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BU of 5kq5 by Molmil
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
8S8C
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BU of 8s8c by Molmil
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
7YXU
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BU of 7yxu by Molmil
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
8E1G
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BU of 8e1g by Molmil
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
6E4T
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BU of 6e4t by Molmil
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
6E4U
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BU of 6e4u by Molmil
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
6E4W
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BU of 6e4w by Molmil
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
7RRD
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BU of 7rrd by Molmil
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
8T7D
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BU of 8t7d by Molmil
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
8T7N
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BU of 8t7n by Molmil
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
8T7O
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BU of 8t7o by Molmil
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
8F0G
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BU of 8f0g by Molmil
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
8F0H
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BU of 8f0h by Molmil
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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