4QP8
 
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4QP2
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4QYY
 | | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | | Deposit date: | 2014-07-26 | | Release date: | 2014-11-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase.
J.Med.Chem., 57, 2014
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7QLB
 | | SMYD3 in complex with fragment FL06268 | | Descriptor: | 1-methylimidazole-4-sulfonamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | | Authors: | Lund, B.A, Cederfelt, D, Dobritzsch, D. | | Deposit date: | 2021-12-20 | | Release date: | 2023-03-29 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening
Rsc Med Chem, 2024
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7QNU
 | | SMYD3 in complex with fragment FL08619 | | Descriptor: | BENZOYL-FORMIC ACID, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | | Authors: | Lund, B.A, Cederfelt, D, Dobritzsch, D. | | Deposit date: | 2021-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening
Rsc Med Chem, 2024
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7QNR
 | | SMYD3 in complex with fragment FL01791 | | Descriptor: | 3-propan-2-yl-1,2,4-thiadiazol-5-amine, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | | Authors: | Lund, B.A, Cederfelt, D, Dobritzsch, D. | | Deposit date: | 2021-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening
Rsc Med Chem, 2024
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4QTE
 | | 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
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4QTA
 | | 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
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1RM1
 | | Structure of a Yeast TFIIA/TBP/TATA-box DNA Complex | | Descriptor: | 5'-D(*AP*TP*CP*GP*AP*TP*CP*GP*AP*TP*AP*TP*AP*AP*AP*AP*CP*G)-3', 5'-D(P*CP*GP*TP*TP*TP*TP*AP*TP*AP*TP*CP*GP*AP*TP*CP*GP*AP*T)-3', TATA-box binding protein, ... | | Authors: | Jin, X, Gewirth, D.T, Geiger, J.H. | | Deposit date: | 2003-11-26 | | Release date: | 2005-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | High Resolution Structure of a Yeast TFIIA/TBP/TATA-box DNA Complex
TO BE PUBLISHED
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7PA2
 | | PARK7 with inhibitor 8RK64 | | Descriptor: | (3~{S})-~{N}-[5-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethanoyl]-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1-(iminomethyl)pyrrolidine-3-carboxamide, Parkinson disease protein 7 | | Authors: | Kim, R.Q, Jia, Y, Sapmaz, A, Geurink, P.P. | | Deposit date: | 2021-07-28 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Chemical Toolkit for PARK7: Potent, Selective, and High-Throughput.
J.Med.Chem., 65, 2022
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7PA3
 | | PARK7 with covalent inhibitor JYQ-88 | | Descriptor: | (3~{S})-~{N}-[5-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethanoyl]-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1-(iminomethyl)pyrrolidine-3-carboxamide, Parkinson disease protein 7 | | Authors: | Kim, R.Q, Jia, Y, Sapmaz, A, Geurink, P.P. | | Deposit date: | 2021-07-28 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Chemical Toolkit for PARK7: Potent, Selective, and High-Throughput.
J.Med.Chem., 65, 2022
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6IJL
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6S9W
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6S9X
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 15c | | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[3-[1-[[4-[5-[(4-hydroxyphenyl)methyl]-6-oxidanylidene-2-phenyl-1~{H}-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide | | Authors: | Landel, I, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-07-15 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Covalent-Allosteric Inhibitors to Achieve Akt Isoform-Selectivity.
Angew.Chem.Int.Ed.Engl., 58, 2019
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4S2Z
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8BB2
 | | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #2) | | Descriptor: | 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ... | | Authors: | Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-10-12 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #2)
To Be Published
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8BB3
 | | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1) | | Descriptor: | 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ... | | Authors: | Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-10-12 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1)
To Be Published
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4S34
 | | ERK2 (I84A) in complex 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 (2.5 Å) | | Cite: | Multiple mechanisms render Erk proteins MEK-independent
To be Published
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8FC7
 | | Cryo-EM structure of the human TRPV4 - RhoA in complex with GSK2798745 | | Descriptor: | 1-({(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl}methyl)-1H-benzimidazole-6-carbonitrile, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Kwon, D.H, Lee, S.-Y, Zhang, F. | | Deposit date: | 2022-12-01 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | TRPV4-Rho GTPase complex structures reveal mechanisms of gating and disease.
Nat Commun, 14, 2023
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4S32
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8FC9
 | | Cryo-EM structure of the human TRPV4 - RhoA, apo condition | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Transforming protein RhoA, ... | | Authors: | Kwon, D.H, Lee, S.-Y, Zhang, F. | | Deposit date: | 2022-12-01 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.75 Å) | | Cite: | TRPV4-Rho GTPase complex structures reveal mechanisms of gating and disease.
Nat Commun, 14, 2023
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5HLY
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4S30
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8FCB
 | | Cryo-EM structure of the human TRPV4 - RhoA in complex with GSK1016790A | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, CHOLESTEROL HEMISUCCINATE, N-[(2S)-1-{4-[N-(2,4-dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide, ... | | Authors: | Kwon, D.H, Lee, S.-Y, Zhang, F. | | Deposit date: | 2022-12-01 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | TRPV4-Rho GTPase complex structures reveal mechanisms of gating and disease.
Nat Commun, 14, 2023
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3CTQ
 | | Structure of MAP kinase p38 in complex with a 1-o-tolyl-1,2,3-triazole-4-carboxamide | | Descriptor: | Mitogen-activated protein kinase 14, N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide | | Authors: | Qian, K. | | Deposit date: | 2008-04-14 | | Release date: | 2008-05-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based design and subsequent optimization of 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) inhibitors of p38 MAP kinase.
Bioorg.Med.Chem.Lett., 18, 2008
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