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1OY3
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BU of 1oy3 by Molmil
CRYSTAL STRUCTURE OF AN IKBBETA/NF-KB P65 HOMODIMER COMPLEX
Descriptor: Transcription factor p65, transcription factor inhibitor I-kappa-B-beta
Authors:Malek, S, Huang, D.B, Huxford, T, Ghosh, S, Ghosh, G.
Deposit date:2003-04-03
Release date:2003-05-20
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:X-ray crystal structure of an IkappaBbeta x NF-kappaB p65 homodimer complex.
J.Biol.Chem., 278, 2003
3OMV
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BU of 3omv by Molmil
Crystal structure of c-raf (raf-1)
Descriptor: (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime, RAF proto-oncogene serine/threonine-protein kinase
Authors:Hatzivassiliou, G, Song, K, Yen, I, Brandhuber, B.J, Anderson, D.J, Alvarado, R, Ludlam, M.J, Stokoe, D, Gloor, S.L, Vigers, G.P.A, Morales, T, Aliagas, I, Liu, B, Sideris, S, Hoeflich, K.P, Jaiswal, B.S, Seshagiri, S, Koeppen, H, Belvin, M, Friedman, L.S, Malek, S.
Deposit date:2010-08-27
Release date:2010-09-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (4 Å)
Cite:RAF inhibitors prime wild-type RAF to activate the MAPK pathway and enhance growth.
Nature, 464, 2010
1IKN
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BU of 1ikn by Molmil
IKAPPABALPHA/NF-KAPPAB COMPLEX
Descriptor: PROTEIN (I-KAPPA-B-ALPHA), PROTEIN (NF-KAPPA-B P50D SUBUNIT), PROTEIN (NF-KAPPA-B P65 SUBUNIT)
Authors:Huxford, T, Huang, D.-B, Malek, S, Ghosh, G.
Deposit date:1998-11-13
Release date:1999-04-12
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The crystal structure of the IkappaBalpha/NF-kappaB complex reveals mechanisms of NF-kappaB inactivation.
Cell(Cambridge,Mass.), 95, 1998
4DST
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BU of 4dst by Molmil
Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity
Descriptor: 1,2-ETHANEDIOL, 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine, ACETATE ION, ...
Authors:Oh, A, Maurer, T, Garrenton, L.S, Pitts, K, Anderson, D.J, Skelton, N.J, Fauber, B.P, Pan, B, Malek, S, Stokoe, D, Ludlam, M, Bowman, K.K, Wu, J, Giannetti, A.M, Starovasnik, M.A, Mellman, I, Jackson, P.K, Ruldolph, J, Fang, G, Wang, W.
Deposit date:2012-02-19
Release date:2012-04-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity.
Proc.Natl.Acad.Sci.USA, 109, 2012
4DSO
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BU of 4dso by Molmil
Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity
Descriptor: 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, BENZAMIDINE, GLYCEROL, ...
Authors:Oh, A, Maurer, T, Garrenton, L.S, Pitts, K, Anderson, D.J, Skelton, N.J, Fauber, B.P, Pan, B, Malek, S, Stokoe, D, Ludlam, M, Bowman, K.K, Wu, J, Giannetti, A.M, Starovasnik, M.A, Mellman, I, Jackson, P.K, Ruldolph, J, Fang, G, Wang, W.
Deposit date:2012-02-19
Release date:2012-04-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity.
Proc.Natl.Acad.Sci.USA, 109, 2012
4DSU
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BU of 4dsu by Molmil
Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity
Descriptor: BENZIMIDAZOLE, GTPase KRas, isoform 2B, ...
Authors:Oh, A, Maurer, T, Garrenton, L.S, Pitts, K, Anderson, D.J, Skelton, N.J, Fauber, B.P, Pan, B, Malek, S, Stokoe, D, Ludlam, M, Bowman, K.K, Wu, J, Giannetti, A.M, Starovasnik, M.A, Mellman, I, Jackson, P.K, Ruldolph, J, Fang, G, Wang, W.
Deposit date:2012-02-19
Release date:2012-04-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity.
Proc.Natl.Acad.Sci.USA, 109, 2012
4DSN
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BU of 4dsn by Molmil
Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity
Descriptor: 1,2-ETHANEDIOL, GTPase KRas, isoform 2B, ...
Authors:Oh, A, Maurer, T, Garrenton, L.S, Pitts, K, Anderson, D.J, Skelton, N.J, Fauber, B.P, Pan, B, Malek, S, Stokoe, D, Ludlam, M, Bowman, K.K, Wu, J, Giannetti, A.M, Starovasnik, M.A, Mellman, I, Jackson, P.K, Ruldolph, J, Fang, G, Wang, W.
Deposit date:2012-02-19
Release date:2012-04-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity.
Proc.Natl.Acad.Sci.USA, 109, 2012
4RVM
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BU of 4rvm by Molmil
CHK1 kinase domain with diazacarbazole compound 19
Descriptor: 3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1
Authors:Gazzard, L, Blackwood, E, Burton, B, Chapman, K, Chen, H, Crackett, P, Drobnick, J, Ellwood, C, Epler, J, Flagella, M, Goodacre, S, Halladay, J, Hunt, H, Kintz, S, Lyssikatos, J, MacLeod, C, Ramiscal, S, Schmidt, S, Seward, E, Wiesmann, C, Williams, K, Wu, P, Yee, S, Yen, I, Malek, S.
Deposit date:2014-11-26
Release date:2015-06-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1.
J.Med.Chem., 58, 2015
5HIE
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BU of 5hie by Molmil
BRAF Kinase domain b3aC loop deletion mutant in complex with dabrafenib
Descriptor: Dabrafenib, Serine/threonine-protein kinase B-raf
Authors:Whalen, D.M, Foster, S.A, Ozen, A, Wongchenko, M, Yin, J, Schaefer, G, Mayfield, J, Chmielecki, J, Stephens, P, Albacker, L, Yan, Y, Song, K, Hatzivassiliou, G, Eigenbrot, C, Yu, C, Shaw, A.S, Manning, G, Skelton, N.J, Hymowitz, S.G, Malek, S.
Deposit date:2016-01-11
Release date:2016-04-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2.
Cancer Cell, 29, 2016
5HID
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BU of 5hid by Molmil
BRAF Kinase domain b3aC loop deletion mutant in complex with AZ628
Descriptor: 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase B-raf
Authors:Whalen, D.M, Foster, S.A, Ozen, A, Wongchenko, M, Yin, J, Schaefer, G, Mayfield, J, Chmielecki, J, Stephens, P, Albacker, L, Yan, Y, Song, K, Hatzivassiliou, G, Eigenbrot, C, Yu, C, Shaw, A.S, Manning, G, Skelton, N.J, Hymowitz, S.G, Malek, S.
Deposit date:2016-01-11
Release date:2016-04-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2.
Cancer Cell, 29, 2016
5HI2
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BU of 5hi2 by Molmil
BRAF Kinase domain b3aC loop deletion mutant in complex with sorafenib
Descriptor: 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, Serine/threonine-protein kinase B-raf
Authors:Whalen, D.M, Foster, S.A, Ozen, A, Wongchenko, M, Yin, J, Schaefer, G, Mayfield, J, Chmielecki, J, Stephens, P, Albacker, L, Yan, Y, Song, K, Hatzivassiliou, G, Eigenbrot, C, Yu, C, Shaw, A.S, Manning, G, Skelton, N.J, Hymowitz, S.G, Malek, S.
Deposit date:2016-01-11
Release date:2016-04-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.512 Å)
Cite:Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2.
Cancer Cell, 29, 2016
1K3Z
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BU of 1k3z by Molmil
X-ray crystal structure of the IkBb/NF-kB p65 homodimer complex
Descriptor: Transcription factor p65, transcription factor inhibitor I-kappa-B-beta
Authors:Shiva, M, Huang, D.B, Chen, Y, Huxford, T, Ghosh, S, Ghosh, G.
Deposit date:2001-10-04
Release date:2002-10-04
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:X-ray crystal structure of an IkappaBbeta x NF-kappaB p65 homodimer complex.
J.Biol.Chem., 278, 2003
5CAL
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BU of 5cal by Molmil
EGFR kinase domain mutant "TMLR" with compound 24
Descriptor: 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide, Epidermal growth factor receptor
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
8E1O
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BU of 8e1o by Molmil
Crystal structure of hTEAD2 bound to a methoxypyridine lipid pocket binder
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide, Transcriptional enhancer factor TEF-4
Authors:Noland, C.L, Dey, A, Zbieg, J, Crawford, J.
Deposit date:2022-08-10
Release date:2023-08-16
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Targeting the Hippo pathway in cancers via ubiquitination dependent TEAD degradation
Biorxiv, 2024
4ZVV
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BU of 4zvv by Molmil
Lactate dehydrogenase A in complex with a trisubstituted piperidine-2,4-dione inhibitor GNE-140
Descriptor: (2~{R})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Li, Y, Chen, Z, Eigenbrot, C.
Deposit date:2015-05-18
Release date:2016-05-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Metabolic plasticity underpins innate and acquired resistance to LDHA inhibition.
Nat.Chem.Biol., 12, 2016
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
4JNK
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BU of 4jnk by Molmil
Lactate Dehydrogenase A in complex with inhibitor compound 22
Descriptor: (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2013-03-15
Release date:2013-05-22
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.896 Å)
Cite:Identification of substituted 2-thio-6-oxo-1,6-dihydropyrimidines as inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 23, 2013
6U2H
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BU of 6u2h by Molmil
BRAF dimer bound to 14-3-3
Descriptor: 14-3-3 protein zeta/delta, 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol, Serine/threonine-protein kinase B-raf
Authors:Liau, N.P.D, Hymowitz, S.G, Sudhamsu, J.
Deposit date:2019-08-19
Release date:2019-08-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Negative regulation of RAF kinase activity by ATP is overcome by 14-3-3-induced dimerization.
Nat.Struct.Mol.Biol., 27, 2020
6XFP
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BU of 6xfp by Molmil
Crystal Structure of BRAF kinase domain bound to Belvarafenib
Descriptor: 4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide, CHLORIDE ION, Serine/threonine-protein kinase B-raf
Authors:Yin, J, Sudhamsu, J.
Deposit date:2020-06-16
Release date:2021-03-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:ARAF mutations confer resistance to the RAF inhibitor belvarafenib in melanoma.
Nature, 594, 2021
7K0V
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BU of 7k0v by Molmil
Crystal structure of bRaf in complex with inhibitor GNE-0749
Descriptor: CHLORIDE ION, N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea, Non-specific serine/threonine protein kinase
Authors:Yin, J, Eigenbrot, C.E, Wang, W.
Deposit date:2020-09-06
Release date:2021-05-26
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
J.Med.Chem., 64, 2021
4LMN
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BU of 4lmn by Molmil
Crystal Structure of MEK1 kinase bound to GDC0973
Descriptor: Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Ultsch, M.H.
Deposit date:2013-07-10
Release date:2013-08-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Mechanism of MEK inhibition determines efficacy in mutant KRAS- versus BRAF-driven cancers.
Nature, 501, 2013
4M49
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BU of 4m49 by Molmil
Lactate Dehydrogenase A in complex with a substituted pyrazine inhibitor compound 18
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 3-(5-amino-6-{[(1R)-1-phenylethyl]amino}pyrazin-2-yl)-4-chlorobenzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2013-08-06
Release date:2013-09-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.052 Å)
Cite:Identification of 2-amino-5-aryl-pyrazines as inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 23, 2013
4MNE
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BU of 4mne by Molmil
Crystal structure of the BRAF:MEK1 complex
Descriptor: 7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-N-{[(2S)-2-hydroxypropyl]oxy}furo[3,2-c]pyridine-2-carboxamide, CHLORIDE ION, Dual specificity mitogen-activated protein kinase kinase 1, ...
Authors:Sudhamsu, J, Haling, J.R, Morales, T, Brandhuber, B, Hymowitz, S.G.
Deposit date:2013-09-10
Release date:2014-06-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.8483 Å)
Cite:Structure of the BRAF-MEK Complex Reveals a Kinase Activity Independent Role for BRAF in MAPK Signaling.
Cancer Cell, 26, 2014
4MNF
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BU of 4mnf by Molmil
Crystal structure of BRAF-V600E bound to GDC0879
Descriptor: 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol, CHLORIDE ION, Serine/threonine-protein kinase B-raf
Authors:Sudhamsu, J, Haling, J.R, Morales, T, Brandhuber, B, Hymowitz, S.G.
Deposit date:2013-09-10
Release date:2014-06-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.802 Å)
Cite:Structure of the BRAF-MEK Complex Reveals a Kinase Activity Independent Role for BRAF in MAPK Signaling.
Cancer Cell, 26, 2014
6XAG
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BU of 6xag by Molmil
Apo BRAF dimer bound to 14-3-3
Descriptor: 1,2-ETHANEDIOL, 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf
Authors:Liau, N.P.D, Hymowitz, S.G, Sudhamsu, J.
Deposit date:2020-06-04
Release date:2020-10-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Dimerization Induced by C-Terminal 14-3-3 Binding Is Sufficient for BRAF Kinase Activation.
Biochemistry, 59, 2020

 

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