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8AOJ
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BU of 8aoj by Molmil
Specific covalent inhibitor of ERK2
Descriptor: 1,2-ETHANEDIOL, 1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one, DIMETHYL SULFOXIDE, ...
Authors:Cleasby, A.
Deposit date:2022-08-08
Release date:2022-09-28
Last modified:2022-10-05
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
2WLV
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BU of 2wlv by Molmil
Structure of the N-terminal capsid domain of HIV-2
Descriptor: GAG POLYPROTEIN
Authors:Price, A.J, Marzetta, F, Lammers, M, Ylinen, L.M.J, Schaller, T, Wilson, S.J, Towers, G.J, James, L.C.
Deposit date:2009-06-26
Release date:2009-09-22
Last modified:2014-03-12
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Active Site Remodelling Switches HIV Specificity of Antiretroviral Trimcyp
Nat.Struct.Mol.Biol., 16, 2009
6SLG
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BU of 6slg by Molmil
HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364.
Descriptor: (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ...
Authors:Breed, J, Phillips, C.
Deposit date:2019-08-19
Release date:2019-11-20
Last modified:2020-01-08
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC).
J.Med.Chem., 62, 2019
4S32
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BU of 4s32 by Molmil
Crystal structure of ERK2 AMP-PNP complex
Descriptor: MAGNESIUM ION, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Livnah, O, Karamansha, Y, Tzarum, N.
Deposit date:2015-01-26
Release date:2016-01-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Crystal structure of ERK2 AMP-PNP complex
To be Published
5WP1
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BU of 5wp1 by Molmil
Complex of ERK2 with 5,7-dihydroxychromone
Descriptor: 5,7-dihydroxy-4H-1-benzopyran-4-one, BENZOIC ACID, Mitogen-activated protein kinase 1, ...
Authors:Kurinov, I, Malakhova, M.
Deposit date:2017-08-03
Release date:2018-08-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Multiple phytochemicals at low doses accumulatively inhibit one key protein in cancers
To Be Published
2XDE
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BU of 2xde by Molmil
Crystal structure of the complex of PF-3450074 with an engineered HIV capsid N terminal domain
Descriptor: GAG POLYPROTEIN, N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE
Authors:Brown, D.G, Irving, S.L, Anderson, M, Bazin, R.
Deposit date:2010-04-30
Release date:2010-12-22
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:HIV Capsid is a Tractable Target for Small Molecule Therapeutic Intervention.
Plos Pathog., 6, 2010
4QTA
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BU of 4qta by Molmil
Structure of human ERK2 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket
Descriptor: (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, ...
Authors:Chaikuad, A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2014-07-07
Release date:2014-07-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
5HD4
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BU of 5hd4 by Molmil
Dissecting Therapeutic Resistance to ERK Inhibition Rat Wild Type SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
Descriptor: (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
Authors:Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A.
Deposit date:2016-01-04
Release date:2016-02-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
6DCG
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BU of 6dcg by Molmil
Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology
Descriptor: (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A.
Deposit date:2018-05-06
Release date:2018-08-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
4S31
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BU of 4s31 by Molmil
Crystal structure of mitogen-activated protein kinase 1 wtERK2 at 1.45A
Descriptor: Mitogen-activated protein kinase 1
Authors:Livnah, O, Karamansha, Y.
Deposit date:2015-01-26
Release date:2016-01-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Multiple mechanisms render Erk proteins MEK-independent
To be Published
2PWO
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BU of 2pwo by Molmil
Crystal Structure of HIV-1 CA146 A92E Psuedo Cell
Descriptor: CHLORIDE ION, Gag-Pol polyprotein (Pr160Gag-Pol)
Authors:Kelly, B.N.
Deposit date:2007-05-11
Release date:2007-09-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structure of the Antiviral Assembly Inhibitor CAP-1 Complex with the HIV-1 CA Protein.
J.Mol.Biol., 373, 2007
4XP0
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BU of 4xp0 by Molmil
Crystal structure of ERK2 in complex with an inhibitor
Descriptor: 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
Authors:Gelin, M, Allemand, F, Labesse, G, Guichou, J.F.
Deposit date:2015-01-16
Release date:2015-08-12
Last modified:2017-09-06
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
3QYZ
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BU of 3qyz by Molmil
Crystal structure of ERK2 in complex with an inhibitor
Descriptor: 5'-azido-8-bromo-5'-deoxyadenosine, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ...
Authors:Gelin, M, Pochet, S, Hoh, F, Pirochi, M, Guichou, J.-F, Ferrer, J.-L, Labesse, G.
Deposit date:2011-03-04
Release date:2011-08-24
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:In-plate protein crystallization, in situ ligand soaking and X-ray diffraction.
Acta Crystallogr.,Sect.D, 67, 2011
4S2Z
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BU of 4s2z by Molmil
ERK2 Intrinsically active mutant R65S
Descriptor: Mitogen-activated protein kinase 1
Authors:Livnah, O, Karamansha, Y.
Deposit date:2015-01-25
Release date:2016-01-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Multiple mechanisms render Erk proteins MEK-independent
To be Published
4S33
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BU of 4s33 by Molmil
ERK2 R65S mutant complexed with AMP-PNP
Descriptor: MAGNESIUM ION, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Livnah, O, Karamansha, Y, Tzarum, N.
Deposit date:2015-01-26
Release date:2016-01-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Multiple mechanisms render Erk proteins MEK-independent
To be Published
6FLE
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BU of 6fle by Molmil
Crystal structure of ERK2 in complex with an adenosine derivative
Descriptor: DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, SULFATE ION, ...
Authors:Gelin, M, Labesse, G.
Deposit date:2018-01-25
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Crystal structure of ERK2 in complex with an adenosine derivative
To be published
4QTE
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BU of 4qte by Molmil
Structure of ERK2 in complex with VTX-11e, 4-{2-[(2-CHLORO-4-FLUOROPHENYL)AMINO]-5-METHYLPYRIMIDIN-4-YL}-N-[(1S)-1-(3-CHLOROPHENYL)-2-HYDROXYETHYL]-1H-PYRROLE-2-CARBOXAMIDE
Descriptor: 1,2-ETHANEDIOL, 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, CHLORIDE ION, ...
Authors:Chaikuad, A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2014-07-07
Release date:2014-07-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
6KZJ
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BU of 6kzj by Molmil
Crystal structure of Ankyrin B/NdeL1 complex
Descriptor: Ankyrin-2, Nuclear distribution protein nudE-like 1
Authors:Ye, J, Li, J, Ye, F, Zhang, M, Zhang, Y, Wang, C.
Deposit date:2019-09-24
Release date:2020-01-15
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Mechanistic insights into the interactions of dynein regulator Ndel1 with neuronal ankyrins and implications in polarity maintenance.
Proc.Natl.Acad.Sci.USA, 117, 2020
4NX4
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BU of 4nx4 by Molmil
Re-refinement of CAP-1 HIV-CA complex
Descriptor: 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea, CHLORIDE ION, Gag-Pol polyprotein, ...
Authors:Lang, P.T, Holton, J.M, Fraser, J.S, Alber, T.
Deposit date:2013-12-08
Release date:2014-02-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Protein structural ensembles are revealed by redefining X-ray electron density noise.
Proc.Natl.Acad.Sci.USA, 111, 2014
2PXR
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BU of 2pxr by Molmil
Crystal Structure of HIV-1 CA146 in the Presence of CAP-1
Descriptor: CHLORIDE ION, Gag-Pol polyprotein (Pr160Gag-Pol), ZINC ION
Authors:Kelly, B.N.
Deposit date:2007-05-14
Release date:2007-09-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of the Antiviral Assembly Inhibitor CAP-1 Complex with the HIV-1 CA Protein.
J.Mol.Biol., 373, 2007
3QYW
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BU of 3qyw by Molmil
Crystal structure of ERK2 in complex with an inhibitor
Descriptor: 6-(3-bromophenyl)-7H-purin-2-amine, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
Authors:Gelin, M, Pochet, S, Hoh, F, Pirochi, M, Guichou, J.-F, Ferrer, J.-L, Labesse, G.
Deposit date:2011-03-04
Release date:2011-08-24
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:In-plate protein crystallization, in situ ligand soaking and X-ray diffraction.
Acta Crystallogr.,Sect.D, 67, 2011
6FI3
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BU of 6fi3 by Molmil
Crystal structure of ERK2 in complex with an adenosine derivative
Descriptor: (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(azanyloxymethyl)oxolane-3,4-diol, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
Authors:Gelin, M, Labesse, G.
Deposit date:2018-01-16
Release date:2019-01-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Crystal structure of ERK2 in complex with an adenosine derivative
To be published
6FXV
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BU of 6fxv by Molmil
Crystal structure of ERK2 in complex with an adenosine derivative
Descriptor: DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, SULFATE ION, ...
Authors:Gelin, M, Labesse, G.
Deposit date:2018-03-09
Release date:2019-03-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:None
To be published
6FRP
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BU of 6frp by Molmil
Crystal structure of ERK2 in complex with an adenosine derivative
Descriptor: 5'-azido-5'-deoxyadenosine, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
Authors:Gelin, M, Labesse, G.
Deposit date:2018-02-16
Release date:2019-03-13
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:None
To be published
8FIU
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BU of 8fiu by Molmil
Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold
Descriptor: 1,2-ETHANEDIOL, HIV-1 capsid, N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
Authors:Nolte, R.T.
Deposit date:2022-12-16
Release date:2023-02-15
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold.
J.Med.Chem., 66, 2023

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