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4BQJ
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BU of 4bqj by Molmil
structure of HSP90 with an inhibitor bound
Descriptor: 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Casale, E, Brasca, M.G, Mantegani, S, Amboldi, N, Bindi, S, Caronni, D, Ceccarelli, W, Colombo, N, DePonti, A, Donati, D, Ermoli, A, Fachin, G, Felder, E.R, Ferguson, R.D, Fiorelli, C, Guanci, M, Isacchi, A, Pesenti, E, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Fogliatto, G.
Deposit date:2013-05-30
Release date:2013-10-23
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90).
Bioorg.Med.Chem., 21, 2013
4CWR
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BU of 4cwr by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWP
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BU of 4cwp by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWO
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BU of 4cwo by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl)-benzene-1,3-diol, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWF
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BU of 4cwf by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 5-propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F.
Deposit date:2014-04-02
Release date:2014-07-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWN
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BU of 4cwn by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWT
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BU of 4cwt by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWQ
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BU of 4cwq by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWS
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BU of 4cws by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4BQG
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BU of 4bqg by Molmil
structure of HSP90 with an inhibitor bound
Descriptor: 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol, HSP90AA1 PROTEIN
Authors:Casale, E, Brasca, M.G, Mantegani, S, Amboldi, N, Bindi, S, Caronni, D, Ceccarelli, W, Colombo, N, DePonti, A, Donati, D, Ermoli, A, Fachin, G, Felder, E.R, Ferguson, R.D, Fiorelli, C, Guanci, M, Isacchi, A, Pesenti, E, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Fogliatto, G.
Deposit date:2013-05-30
Release date:2013-10-23
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90).
Bioorg.Med.Chem., 21, 2013
7RK2
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BU of 7rk2 by Molmil
Crystal structure of the human astrovirus serotype 8 capsid spike in complex with scFv 2D9, an astrovirus-neutralizing antibody, at 2.65-A resolution
Descriptor: Capsid protein VP25, scFv 2D9
Authors:Meyer, L, Cuellar, C, DuBois, R.M.
Deposit date:2021-07-21
Release date:2021-10-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structures of Two Human Astrovirus Capsid/Neutralizing Antibody Complexes Reveal Distinct Epitopes and Inhibition of Virus Attachment to Cells.
J.Virol., 96, 2022
7RK1
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BU of 7rk1 by Molmil
Crystal structure of the human astrovirus serotype 8 capsid spike in complex with scFv 3E8, an astrovirus-neutralizing antibody, at 2.05-A resolution
Descriptor: Capsid polyprotein VP70, scFv 3E8
Authors:Meyer, L, DuBois, R.M.
Deposit date:2021-07-21
Release date:2021-10-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structures of Two Human Astrovirus Capsid/Neutralizing Antibody Complexes Reveal Distinct Epitopes and Inhibition of Virus Attachment to Cells.
J.Virol., 96, 2022
1ZAT
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BU of 1zat by Molmil
Crystal Structure of an Enterococcus faecium peptidoglycan binding protein at 2.4 A resolution
Descriptor: L,D-transpeptidase, SULFATE ION, ZINC ION
Authors:Biarrotte-Sorin, S, Hugonnet, J.-E, Mainardi, J.-L, Gutmann, L, Rice, L, Arthur, M, Mayer, C.
Deposit date:2005-04-07
Release date:2006-03-28
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of a Novel beta-Lactam-insensitive Peptidoglycan Transpeptidase.
J.Mol.Biol., 359, 2006
1HA1
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BU of 1ha1 by Molmil
HNRNP A1 (RBD1,2) FROM HOMO SAPIENS
Descriptor: HNRNP A1
Authors:Shamoo, Y, Krueger, U, Rice, L, Williams, K.R, Steitz, T.A.
Deposit date:1996-10-30
Release date:1997-05-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structure of the two RNA binding domains of human hnRNP A1 at 1.75 A resolution.
Nat.Struct.Biol., 4, 1997
4XRY
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BU of 4xry by Molmil
Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Descriptor: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Johnson, E.F, Fan, Y.
Deposit date:2015-01-21
Release date:2015-05-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
4XRZ
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BU of 4xrz by Molmil
Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex
Descriptor: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, GLYCEROL, ...
Authors:Johnson, E.F, Fan, Y.
Deposit date:2015-01-21
Release date:2015-05-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
4XXS
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BU of 4xxs by Molmil
Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine
Descriptor: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
Authors:Parris, K.D, Pandit, J.
Deposit date:2015-01-30
Release date:2015-04-01
Last modified:2015-04-22
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
6UKM
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BU of 6ukm by Molmil
STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound MSA-2
Descriptor: 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain
Authors:Lesburg, C.A.
Deposit date:2019-10-05
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
6UKU
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BU of 6uku by Molmil
STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 3
Descriptor: 4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid), fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain
Authors:Lesburg, C.A.
Deposit date:2019-10-06
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
6UL0
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BU of 6ul0 by Molmil
STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 4
Descriptor: 4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain
Authors:Lesburg, C.A.
Deposit date:2019-10-06
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
6UKV
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BU of 6ukv by Molmil
STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 9
Descriptor: 4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain
Authors:Lesburg, C.A.
Deposit date:2019-10-06
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
6UKX
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BU of 6ukx by Molmil
STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 11
Descriptor: 4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid), fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain
Authors:Lesburg, C.A.
Deposit date:2019-10-06
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
6UKZ
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BU of 6ukz by Molmil
STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 6
Descriptor: 4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain
Authors:Lesburg, C.A.
Deposit date:2019-10-06
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
6UKW
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BU of 6ukw by Molmil
STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 10
Descriptor: 4-[6-(3-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain
Authors:Lesburg, C.A.
Deposit date:2019-10-06
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
6UKY
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BU of 6uky by Molmil
STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 12
Descriptor: 4-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain
Authors:Lesburg, C.A.
Deposit date:2019-10-06
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020

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