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5KKR
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BU of 5kkr by Molmil
KSR2:MEK1 Complex Bound to the Small Molecule APS-2-79
Descriptor: 6,7-dimethoxy-~{N}-(2-methyl-4-phenoxy-phenyl)quinazolin-4-amine, Dual specificity mitogen-activated protein kinase kinase 1, Kinase suppressor of Ras 2
Authors:Dhawan, N.S, Scopton, A.P, Dar, A.C.
Deposit date:2016-06-22
Release date:2016-08-31
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.509 Å)
Cite:Small molecule stabilization of the KSR inactive state antagonizes oncogenic Ras signalling.
Nature, 537, 2016
7OPM
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BU of 7opm by Molmil
Phosphorylated ERK2 in complex with ORF45
Descriptor: 1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea, GLYCEROL, Mitogen-activated protein kinase 1, ...
Authors:Sok, P, Remenyi, A, Alexa, A, Poti, A.
Deposit date:2021-06-01
Release date:2022-02-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:A non-catalytic herpesviral protein reconfigures ERK-RSK signaling by targeting kinase docking systems in the host.
Nat Commun, 13, 2022
5L93
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BU of 5l93 by Molmil
An atomic model of HIV-1 CA-SP1 reveals structures regulating assembly and maturation
Descriptor: Capsid protein p24
Authors:Schur, F.K.M, Obr, M, Hagen, W.J.H, Wan, W, Arjen, J.J, Kirkpatrick, J.M, Sachse, C, Kraeusslich, H.-G, Briggs, J.A.G.
Deposit date:2016-06-09
Release date:2016-07-13
Last modified:2024-05-15
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:An atomic model of HIV-1 capsid-SP1 reveals structures regulating assembly and maturation.
Science, 353, 2016
5KE0
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BU of 5ke0 by Molmil
Discovery of 1-1H-Pyrazolo 4,3-c pyridine-6-yl urea Inhibitors of Extracellular Signal Regulated Kinase ERK for the Treatment of Cancers
Descriptor: 1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Hruza, A, Lim, J.
Deposit date:2016-06-09
Release date:2016-07-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery of 1-(1H-Pyrazolo[4,3-c]pyridin-6-yl)urea Inhibitors of Extracellular Signal-Regulated Kinase (ERK) for the Treatment of Cancers.
J.Med.Chem., 59, 2016
5LCJ
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BU of 5lcj by Molmil
In-Gel Activity-Based Protein Profiling of a Clickable Covalent Erk 1/2 Inhibitor
Descriptor: Mitogen-activated protein kinase 1, SULFATE ION, [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate
Authors:O'Reilly, M, Wright, D.
Deposit date:2016-06-22
Release date:2016-07-20
Last modified:2016-08-31
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor.
Mol Biosyst, 12, 2016
5LCK
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BU of 5lck by Molmil
A Clickable Covalent ERK 1/2 Inhibitor
Descriptor: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
Authors:O'Reilly, M, Wright, D.
Deposit date:2016-06-22
Release date:2016-07-20
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor.
Mol Biosyst, 12, 2016
7PQV
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BU of 7pqv by Molmil
MEK1 IN COMPLEX WITH COMPOUND 7
Descriptor: 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ...
Authors:Moebitz, H.
Deposit date:2021-09-20
Release date:2022-03-16
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action.
J.Med.Chem., 65, 2022
7QDF
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BU of 7qdf by Molmil
Hexameric HIV-1 (M-group) CA R120 mutant
Descriptor: BETA-MERCAPTOETHANOL, CHLORIDE ION, Gag polyprotein, ...
Authors:Govasli, M.A.L, Pinotsis, N, McAlpine-Scott, S.
Deposit date:2021-11-26
Release date:2022-10-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.304 Å)
Cite:Evasion of cGAS and TRIM5 defines pandemic HIV.
Nat Microbiol, 7, 2022
3MBL
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BU of 3mbl by Molmil
Crystal Structure of the human mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgADP
Descriptor: 5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1-methyl-1H-pyrrole-3-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ...
Authors:Dougan, D.R, Mol, C.D.
Deposit date:2010-03-25
Release date:2010-07-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-based design and synthesis of pyrrole derivatives as MEK inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3M93
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BU of 3m93 by Molmil
Complex crystal structure of Ascaris suum eIF4E-3 with m7G cap
Descriptor: 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE, Eukaryotic translation initiation factor 4E-binding protein 1, Translation initiation factor 4E
Authors:Liu, W, Berkeley Structural Genomics Center (BSGC)
Deposit date:2010-03-19
Release date:2011-07-20
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for nematode eIF4E binding an m2,2,7G-Cap and its implications for translation initiation.
Nucleic Acids Res., 39, 2011
3MGE
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BU of 3mge by Molmil
X-ray Structure of Hexameric HIV-1 CA
Descriptor: 1,2-ETHANEDIOL, Capsid protein p24
Authors:Pornillos, O.
Deposit date:2010-04-05
Release date:2010-07-21
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Disulfide Bond Stabilization of the Hexameric Capsomer of Human Immunodeficiency Virus.
J.Mol.Biol., 401, 2010
3M94
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BU of 3m94 by Molmil
Complex crystal structure of Ascaris suum eIF4E-3 with m2,2,7G cap
Descriptor: ACETYL GROUP, Eukaryotic translation initiation factor 4E-binding protein 1, N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate), ...
Authors:Liu, W, Berkeley Structural Genomics Center (BSGC)
Deposit date:2010-03-19
Release date:2011-07-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural basis for nematode eIF4E binding an m2,2,7G-Cap and its implications for translation initiation.
Nucleic Acids Res., 39, 2011
7RAR
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BU of 7rar by Molmil
Structure of Q67H mutant of disulfide stabilized HIV-1 CA hexamer
Descriptor: CHLORIDE ION, Capsid protein p24, IODIDE ION
Authors:Bester, S.M, Kvaratskhelia, M.
Deposit date:2021-07-02
Release date:2022-09-28
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural and Mechanistic Bases of Viral Resistance to HIV-1 Capsid Inhibitor Lenacapavir.
Mbio, 13, 2022
7RJ2
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BU of 7rj2 by Molmil
Co-crystal structure of lenacapavir bound to Q67H/N74D mutant of disulfide stabilized HIV-1 CA hexamer
Descriptor: CHLORIDE ION, Capsid protein p24, IODIDE ION, ...
Authors:Bester, S.M, Kvaratskhelia, M.
Deposit date:2021-07-20
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structural and Mechanistic Bases of Viral Resistance to HIV-1 Capsid Inhibitor Lenacapavir.
Mbio, 13, 2022
7RJ4
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BU of 7rj4 by Molmil
Co-crystal structure of lenacapavir bound to N74D mutant of disulfide stabilized HIV-1 CA hexamer
Descriptor: CAPSID PROTEIN P24, CHLORIDE ION, IODIDE ION, ...
Authors:Bester, S.M, Kvaratskhelia, M.
Deposit date:2021-07-20
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.32 Å)
Cite:Structural and Mechanistic Bases of Viral Resistance to HIV-1 Capsid Inhibitor Lenacapavir.
Mbio, 13, 2022
7RHN
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BU of 7rhn by Molmil
Co-crystal structure of Q67H mutant of disulfide stabilized HIV-1 CA hexamer and lenacapavir
Descriptor: CHLORIDE ION, Capsid protein p24, IODIDE ION, ...
Authors:Bester, S.M, Kvaratskhelia, M.
Deposit date:2021-07-17
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Structural and Mechanistic Bases of Viral Resistance to HIV-1 Capsid Inhibitor Lenacapavir.
Mbio, 13, 2022
7RHM
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BU of 7rhm by Molmil
Structure of Q67H/N74D mutant of disulfide stabilized HIV-1 CA hexamer
Descriptor: CAPSID PROTEIN P24, CHLORIDE ION, IODIDE ION
Authors:Bester, S.M, Kvaratskhelia, M.
Deposit date:2021-07-17
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Structural and Mechanistic Bases of Viral Resistance to HIV-1 Capsid Inhibitor Lenacapavir.
Mbio, 13, 2022
7RAO
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BU of 7rao by Molmil
Structure of M66I mutant of disulfide stabilized HIV-1 CA hexamer
Descriptor: CHLORIDE ION, Capsid protein p24, IODIDE ION
Authors:Bester, S.M, Kvaratskhelia, M.
Deposit date:2021-07-02
Release date:2022-11-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Structural and mechanistic bases of viral resistance to long-acting HIV-1 capsid inhibitor, Lenacapavir
To Be Published
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:2024-05-15
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
6U2G
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BU of 6u2g by Molmil
BRAF-MEK complex with AMP-PCP bound to BRAF
Descriptor: Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ...
Authors:Liau, N.P.D, Wendorff, T, Hymowitz, S, Sudhamsu, J.
Deposit date:2019-08-19
Release date:2019-08-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.886 Å)
Cite:Negative regulation of RAF kinase activity by ATP is overcome by 14-3-3-induced dimerization.
Nat.Struct.Mol.Biol., 27, 2020
6UAN
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BU of 6uan by Molmil
B-Raf:14-3-3 complex
Descriptor: 14-3-3 zeta, Serine/threonine-protein kinase B-raf
Authors:Kondo, Y, Ognjenovic, J, Banerjee, S, Karandur, D, Merk, A, Kulhanek, K, Wong, K, Roose, J.P, Subramaniam, S, Kuriyan, J.
Deposit date:2019-09-11
Release date:2019-09-25
Last modified:2019-12-18
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Cryo-EM structure of a dimeric B-Raf:14-3-3 complex reveals asymmetry in the active sites of B-Raf kinases.
Science, 366, 2019
5HGO
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BU of 5hgo by Molmil
Hexameric HIV-1 CA R18G mutant
Descriptor: Capsid protein P24
Authors:Jacques, D.A, James, L.C.
Deposit date:2016-01-08
Release date:2016-08-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:HIV-1 uses dynamic capsid pores to import nucleotides and fuel encapsidated DNA synthesis.
Nature, 536, 2016
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
5HGP
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BU of 5hgp by Molmil
Hexameric HIV-1 CA in complex with hexacarboxybenzene
Descriptor: BENZENE HEXACARBOXYLIC ACID, Capsid protein P24
Authors:Jacques, D.A, James, L.C.
Deposit date:2016-01-08
Release date:2016-10-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:HIV-1 uses dynamic capsid pores to import nucleotides and fuel encapsidated DNA synthesis.
Nature, 536, 2016
5HZE
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BU of 5hze by Molmil
Mek1 adopts DFG-out conformation when bound to an analog of E6201.
Descriptor: (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION
Authors:Larsen, N.A, Bloudoff, K.
Deposit date:2016-02-02
Release date:2017-05-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Mek1 adopts DFG-out conformation when bound to an analog of E6201.
To Be Published

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