6OPG
 
 | | phosphorylated ERK2 with AMP-PNP | | Descriptor: | MAGNESIUM ION, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Vigers, G.P, Smith, D. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6DJA
 | | ZN-DEPENDENT 5/B/6 METALLO-BETA-LACTAMASE FROM BACILLUS CEREUS | | Descriptor: | Metallo-beta-lactamase type 2, ZINC ION | | Authors: | Bui, A.A, Khan, N.H, Shaw, R.W, Sutton, R.B. | | Deposit date: | 2018-05-24 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | A DNA aptamer reveals an allosteric site for inhibition in metallo-beta-lactamases.
Plos One, 14, 2019
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6OPH
 | | phosphorylated ERK2 with GDC-0994 | | Descriptor: | 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Mitogen-activated protein kinase 1 | | Authors: | Vigers, G.P, Smith, D. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6OPK
 | | Phosphorylated ERK2 with Vertex-11e | | Descriptor: | 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, Mitogen-activated protein kinase 1 | | Authors: | Vigers, G.P, Rudolph, J. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6OQL
 | | CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine | | Descriptor: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6 | | Authors: | Murray, J.M. | | Deposit date: | 2019-04-26 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.707 Å) | | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
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6OQO
 | | CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine | | Descriptor: | Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine | | Authors: | Murray, J.M, Boenig, G.D.L. | | Deposit date: | 2019-04-26 | | Release date: | 2020-07-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.977 Å) | | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
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4F08
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4EHZ
 | | The Jak1 kinase domain in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | | Authors: | Lupardus, P.J, Steffek, M. | | Deposit date: | 2012-04-04 | | Release date: | 2012-07-04 | | Last modified: | 2013-01-23 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
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4F09
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4EI4
 | | JAK1 kinase (JH1 domain) in complex with compound 20 | | Descriptor: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Steffek, M. | | Deposit date: | 2012-04-04 | | Release date: | 2012-07-04 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
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7N91
 | | P70 S6K1 IN COMPLEX WITH MSC2317067A-1 | | Descriptor: | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | Authors: | Mochalkin, I. | | Deposit date: | 2021-06-16 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
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7N93
 | | P70 S6K1 IN COMPLEX WITH MSC2363318A-1 | | Descriptor: | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | Authors: | Mochalkin, I. | | Deposit date: | 2021-06-16 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
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4QAU
 | | Crystal structure of F43Y mutant of sperm whale myoglobin | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lin, Y, Tan, X, Li, W. | | Deposit date: | 2014-05-06 | | Release date: | 2015-01-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.597 Å) | | Cite: | A Novel Tyrosine-Heme C-O Covalent Linkage in F43Y Myoglobin: A New Post-translational Modification of Heme Proteins
Chembiochem, 16, 2015
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6VWC
 | | Crystal structure of Bcl-xL in complex with tetrahydroisoquinoline-pyridine based inhibitors | | Descriptor: | 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid, Bcl-2-like protein 1 | | Authors: | Judge, R.A, Judd, A.S. | | Deposit date: | 2020-02-19 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.604 Å) | | Cite: | Discovery of A-1331852, a First-in-Class, Potent, and Orally-Bioavailable BCL-X L Inhibitor.
Acs Med.Chem.Lett., 11, 2020
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8JAH
 | | Crystal structure of human CLEC12A C-type lectin domain | | Descriptor: | C-type lectin domain family 12 member A, POTASSIUM ION, SULFATE ION | | Authors: | Lei, Q, Tang, H, Dong, X. | | Deposit date: | 2023-05-06 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Mechanistic insights into the C-type lectin receptor CLEC12A-mediated immune recognition of monosodium urate crystal.
J.Biol.Chem., 300, 2024
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8K3D
 | | Crystal structure of NRF1 DBD bound to DNA | | Descriptor: | DNA (5'-D(*GP*GP*TP*GP*CP*GP*CP*AP*TP*GP*CP*GP*CP*AP*CP*C)-3'), Nuclear respiratory factor 1 | | Authors: | Li, W.F, Liu, K, Min, J.R. | | Deposit date: | 2023-07-15 | | Release date: | 2023-12-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular mechanism of specific DNA sequence recognition by NRF1.
Nucleic Acids Res., 52, 2024
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8K4L
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5Z9R
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1NIY
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1NIX
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3F62
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2MTE
 | | Solution structure of Doc48S | | Descriptor: | CALCIUM ION, Cellulose 1,4-beta-cellobiosidase (reducing end) CelS | | Authors: | Chen, C, Feng, Y. | | Deposit date: | 2014-08-18 | | Release date: | 2014-10-15 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Revisiting the NMR solution structure of the Cel48S type-I dockerin module from Clostridium thermocellum reveals a cohesin-primed conformation.
J.Struct.Biol., 188, 2014
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2P6W
 | | Crystal structure of a glycosyltransferase involved in the glycosylation of the major capsid of PBCV-1 | | Descriptor: | CITRATE ANION, MANGANESE (II) ION, Putative glycosyltransferase (Mannosyltransferase) involved in glycosylating the PBCV-1 major capsid protein | | Authors: | Zhang, Y, Ye, X, Van Etten, J.L, Rossmann, M.G. | | Deposit date: | 2007-03-19 | | Release date: | 2007-08-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure and function of a chlorella virus-encoded glycosyltransferase.
Structure, 15, 2007
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5C6Y
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8GU4
 | | Poly(ethylene terephthalate) hydrolase (IsPETase)-linker | | Descriptor: | Poly(ethylene terephthalate) hydrolase | | Authors: | Xiao, Y.J, Wang, Z.F. | | Deposit date: | 2022-09-09 | | Release date: | 2022-11-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Biodegradation of highly crystallized poly(ethylene terephthalate) through cell surface codisplay of bacterial PETase and hydrophobin.
Nat Commun, 13, 2022
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