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8G65
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BU of 8g65 by Molmil
Wildtype PTP1b in complex with DES4799
Descriptor: 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E.
Deposit date:2023-02-14
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
8G68
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BU of 8g68 by Molmil
Wildtype PTP1b in complex with DES5742
Descriptor: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline, Tyrosine-protein phosphatase non-receptor type 1
Authors:Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E.
Deposit date:2023-02-14
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
8G67
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BU of 8g67 by Molmil
Wildtype PTP1b in complex with DES4884
Descriptor: 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
Authors:Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E.
Deposit date:2023-02-14
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
8G69
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BU of 8g69 by Molmil
Wildtype PTP1b in complex with DES5743
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ...
Authors:Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E.
Deposit date:2023-02-14
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
8G6A
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BU of 8g6a by Molmil
Wildtype PTP1b in complex with DES6016
Descriptor: DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ...
Authors:Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E.
Deposit date:2023-02-14
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
2M20
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BU of 2m20 by Molmil
EGFR transmembrane - juxtamembrane (TM-JM) segment in bicelles: MD guided NMR refined structure.
Descriptor: Epidermal growth factor receptor
Authors:Endres, N.F, Das, R, Smith, A, Arkhipov, A, Kovacs, E, Huang, Y, Pelton, J.G, Shan, Y, Shaw, D.E, Wemmer, D.E, Groves, J.T, Kuriyan, J.
Deposit date:2012-12-11
Release date:2013-02-20
Method:SOLUTION NMR
Cite:Conformational Coupling across the Plasma Membrane in Activation of the EGF Receptor.
Cell(Cambridge,Mass.), 152, 2013
6MXT
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BU of 6mxt by Molmil
Crystal structure of human beta2 adrenergic receptor bound to salmeterol and Nb71
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Endolysin, ...
Authors:Masureel, M, Zou, Y, Picard, L.P, van der Westhuizen, E, Mahoney, J.P, Rodrigues, J.P.G.L.M, Mildorf, T.J, Dror, R.O, Shaw, D.E, Bouvier, M, Pardon, E, Steyaert, J, Sunahara, R.K, Weis, W.I, Zhang, C, Kobilka, B.K.
Deposit date:2018-10-31
Release date:2018-11-14
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.95934224 Å)
Cite:Structural insights into binding specificity, efficacy and bias of a beta2AR partial agonist.
Nat. Chem. Biol., 14, 2018
4DAJ
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BU of 4daj by Molmil
Structure of the M3 Muscarinic Acetylcholine Receptor
Descriptor: (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane, Muscarinic acetylcholine receptor M3, Lysozyme, ...
Authors:Kruse, A.C, Hu, J, Pan, A.C, Arlow, D.H, Rosenbaum, D.M, Rosemond, E, Green, H.F, Liu, T, Chae, P.S, Dror, R.O, Shaw, D.E, Weis, W.I, Wess, J, Kobilka, B.
Deposit date:2012-01-12
Release date:2012-02-22
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structure and dynamics of the M3 muscarinic acetylcholine receptor.
Nature, 482, 2012
3VW7
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BU of 3vw7 by Molmil
Crystal structure of human protease-activated receptor 1 (PAR1) bound with antagonist vorapaxar at 2.2 angstrom
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHLORIDE ION, Proteinase-activated receptor 1, ...
Authors:Zhang, C, Srinivasan, Y, Arlow, D.H, Fung, J.J, Palmer, D, Zheng, Y, Green, H.F, Pandey, A, Dror, R.O, Shaw, D.E, Weis, W.I, Coughlin, S.R, Kobilka, B.K.
Deposit date:2012-08-07
Release date:2012-12-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:High-resolution crystal structure of human protease-activated receptor 1
Nature, 492, 2012
3G6G
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BU of 3g6g by Molmil
Equally potent inhibition of c-Src and Abl by compounds that recognize inactive kinase conformations
Descriptor: GLYCEROL, N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide, Proto-oncogene tyrosine-protein kinase Src
Authors:Seeliger, M.A, Ranjitkar, P, Kasap, C, Shan, Y, Shaw, D.E, Shah, N.P, Kuriyan, J, Maly, D.J.
Deposit date:2009-02-06
Release date:2009-03-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Equally potent inhibition of c-Src and Abl by compounds that recognize inactive kinase conformations
Cancer Res., 69, 2009
3G6H
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BU of 3g6h by Molmil
Src Thr338Ile inhibited in the DFG-Asp-Out conformation
Descriptor: N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide, Proto-oncogene tyrosine-protein kinase Src
Authors:Seeliger, M.A, Ranjitkar, P, Kasap, C, Shan, Y, Shaw, D.E, Shah, N.P, Kuriyan, J, Maly, D.J.
Deposit date:2009-02-06
Release date:2009-03-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Equally potent inhibition of c-Src and Abl by compounds that recognize inactive kinase conformations
Cancer Res., 69, 2009
3KEX
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BU of 3kex by Molmil
Crystal structure of the catalytically inactive kinase domain of the human epidermal growth factor receptor 3 (HER3)
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Receptor tyrosine-protein kinase erbB-3
Authors:Jura, N, Shan, Y, Cao, X, Shaw, D.E, Kuriyan, J.
Deposit date:2009-10-26
Release date:2009-12-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.797 Å)
Cite:Structural analysis of the catalytically inactive kinase domain of the human EGF receptor 3.
Proc.Natl.Acad.Sci.USA, 106, 2009
3PDS
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BU of 3pds by Molmil
Irreversible Agonist-Beta2 Adrenoceptor Complex
Descriptor: 8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one, CHOLESTEROL, Fusion protein Beta-2 adrenergic receptor/Lysozyme, ...
Authors:Rosenbaum, D.M, Zhang, C, Lyons, J.A, Holl, R, Aragao, D, Arlow, D.H, Rasmussen, S.G.F, Choi, H.-J, DeVree, B.T, Sunahara, R.K, Chae, P.S, Gellman, S.H, Dror, R.O, Shaw, D.E, Weis, W.I, Caffrey, M, Gmeiner, P, Kobilka, B.K.
Deposit date:2010-10-24
Release date:2011-01-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structure and function of an irreversible agonist-beta(2) adrenoceptor complex
Nature, 469, 2011
7RDX
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BU of 7rdx by Molmil
SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC - open class
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, CHAPSO, ...
Authors:Chen, J, Malone, B, Campbell, E.A, Darst, S.A.
Deposit date:2021-07-12
Release date:2021-11-24
Last modified:2022-03-30
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Ensemble cryo-EM reveals conformational states of the nsp13 helicase in the SARS-CoV-2 helicase replication-transcription complex.
Nat.Struct.Mol.Biol., 29, 2022
7RDZ
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BU of 7rdz by Molmil
SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC - apo class
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Helicase, MAGNESIUM ION, ...
Authors:Chen, J, Malone, B, Campbell, E.A, Darst, S.A.
Deposit date:2021-07-12
Release date:2021-11-24
Last modified:2022-03-30
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Ensemble cryo-EM reveals conformational states of the nsp13 helicase in the SARS-CoV-2 helicase replication-transcription complex.
Nat.Struct.Mol.Biol., 29, 2022
7RE3
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BU of 7re3 by Molmil
SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC dimer
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, CHAPSO, ...
Authors:Chen, J, Malone, B, Campbell, E.A, Darst, S.A.
Deposit date:2021-07-12
Release date:2021-11-24
Last modified:2022-03-30
Method:ELECTRON MICROSCOPY (3.33 Å)
Cite:Ensemble cryo-EM reveals conformational states of the nsp13 helicase in the SARS-CoV-2 helicase replication-transcription complex.
Nat.Struct.Mol.Biol., 29, 2022
7RE0
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BU of 7re0 by Molmil
SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC - swiveled class
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, Helicase, ...
Authors:Chen, J, Malone, B, Campbell, E.A, Darst, S.A.
Deposit date:2021-07-12
Release date:2021-12-01
Last modified:2022-03-30
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Ensemble cryo-EM reveals conformational states of the nsp13 helicase in the SARS-CoV-2 helicase replication-transcription complex.
Nat.Struct.Mol.Biol., 29, 2022
7RDY
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BU of 7rdy by Molmil
SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC - engaged class
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, CHAPSO, ...
Authors:Chen, J, Malone, B, Campbell, E.A, Darst, S.A.
Deposit date:2021-07-12
Release date:2021-12-01
Last modified:2022-03-30
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Ensemble cryo-EM reveals conformational states of the nsp13 helicase in the SARS-CoV-2 helicase replication-transcription complex.
Nat.Struct.Mol.Biol., 29, 2022
7RE2
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BU of 7re2 by Molmil
SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(1)-RTC
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, CHAPSO, ...
Authors:Chen, J, Malone, B, Campbell, E.A, Darst, S.A.
Deposit date:2021-07-12
Release date:2021-12-01
Last modified:2022-03-30
Method:ELECTRON MICROSCOPY (3.17 Å)
Cite:Ensemble cryo-EM reveals conformational states of the nsp13 helicase in the SARS-CoV-2 helicase replication-transcription complex.
Nat.Struct.Mol.Biol., 29, 2022
7RE1
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BU of 7re1 by Molmil
SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC (composite)
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, CHAPSO, ...
Authors:Chen, J, Malone, B, Campbell, E.A, Darst, S.A.
Deposit date:2021-07-12
Release date:2021-12-01
Last modified:2022-03-30
Method:ELECTRON MICROSCOPY (2.91 Å)
Cite:Ensemble cryo-EM reveals conformational states of the nsp13 helicase in the SARS-CoV-2 helicase replication-transcription complex.
Nat.Struct.Mol.Biol., 29, 2022
6JXT
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BU of 6jxt by Molmil
Crystal structure of EGFR 696-1022 WT in complex with AZD9291 prepared by cocrystallization
Descriptor: CHLORIDE ION, Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
Authors:Yun, C.H, Zhu, S.J, Yan, X.E.
Deposit date:2019-04-25
Release date:2020-04-29
Last modified:2020-11-04
Method:X-RAY DIFFRACTION (2.307 Å)
Cite:Structural Basis of AZD9291 Selectivity for EGFR T790M.
J.Med.Chem., 63, 2020
6JX0
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BU of 6jx0 by Molmil
Crystal structure of EGFR 696-1022 T790M in complex with AZD9291 prepared by co-crystallization
Descriptor: CHLORIDE ION, Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
Authors:Yun, C.H, Yan, X.E, Zhu, S.J.
Deposit date:2019-04-21
Release date:2020-04-22
Last modified:2020-11-04
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Structural Basis of AZD9291 Selectivity for EGFR T790M.
J.Med.Chem., 63, 2020
6JWL
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BU of 6jwl by Molmil
Crystal structure of EGFR 696-1022 L858R in complex with AZD9291
Descriptor: Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
Authors:Yun, C.H, Zhu, S.J, Yan, X.E.
Deposit date:2019-04-21
Release date:2020-04-22
Last modified:2020-11-04
Method:X-RAY DIFFRACTION (2.551 Å)
Cite:Structural Basis of AZD9291 Selectivity for EGFR T790M.
J.Med.Chem., 63, 2020
6JX4
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BU of 6jx4 by Molmil
Crystal structure of EGFR 696-1022 T790M in complex with AZD9291 prepared by soaking
Descriptor: Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
Authors:Zhu, S.J, Yan, X.E, Yun, C.H.
Deposit date:2019-04-22
Release date:2020-04-22
Last modified:2020-11-04
Method:X-RAY DIFFRACTION (2.531 Å)
Cite:Structural Basis of AZD9291 Selectivity for EGFR T790M.
J.Med.Chem., 63, 2020
6OP9
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BU of 6op9 by Molmil
HER3 pseudokinase domain bound to bosutinib
Descriptor: 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, Receptor tyrosine-protein kinase erbB-3
Authors:Littlefield, P, Agnew, C, Jura, N.
Deposit date:2019-04-24
Release date:2019-08-21
Last modified:2022-02-16
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Targetable HER3 functions driving tumorigenic signaling in HER2-amplified cancers.
Cell Rep, 38, 2022

 

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