8FH4
 
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile | | Descriptor: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | | Authors: | McTigue, M, Johnson, E, Cronin, C. | | Deposit date: | 2022-12-13 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.827 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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8CVP
 | | Cereblon-DDB1 in the Apo form | | Descriptor: | DNA damage-binding protein 1, Protein cereblon, ZINC ION | | Authors: | Watson, E.R, Lander, G.C. | | Deposit date: | 2022-05-18 | | Release date: | 2022-07-20 | | Last modified: | 2023-04-05 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Molecular glue CELMoD compounds are regulators of cereblon conformation.
Science, 378, 2022
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5TWM
 | | CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 L30S NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide, NS5B RNA-dependent RNA POLYMERASE, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-11-14 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | The discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase.
Medchemcomm, 8, 2017
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8D7U
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8D81
 | | Cereblon~DDB1 bound to Pomalidomide | | Descriptor: | DNA damage-binding protein 1, Protein cereblon, S-Pomalidomide, ... | | Authors: | Watson, E.R, Lander, G.C. | | Deposit date: | 2022-06-07 | | Release date: | 2022-07-20 | | Last modified: | 2023-03-01 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Molecular glue CELMoD compounds are regulators of cereblon conformation.
Science, 378, 2022
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8D7W
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8D7V
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8D7Z
 | | Cereblon-DDB1 bound to CC-92480 and Ikaros ZF1-2-3 | | Descriptor: | DNA damage-binding protein 1, DNA-binding protein Ikaros, Mezigdomide, ... | | Authors: | Watson, E.R, Lander, G.C. | | Deposit date: | 2022-06-07 | | Release date: | 2022-07-20 | | Last modified: | 2023-03-01 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Molecular glue CELMoD compounds are regulators of cereblon conformation.
Science, 378, 2022
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8FP3
 | | PKCeta kinase domain in complex with compound 11 | | Descriptor: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Protein kinase C eta type | | Authors: | Johnson, E. | | Deposit date: | 2023-01-03 | | Release date: | 2023-04-05 | | Last modified: | 2023-04-26 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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8D80
 | | Cereblon~DDB1 bound to Iberdomide and Ikaros ZF1-2-3 | | Descriptor: | (3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione, DNA damage-binding protein 1, DNA-binding protein Ikaros, ... | | Authors: | Watson, E.R, Lander, G.C. | | Deposit date: | 2022-06-07 | | Release date: | 2022-07-20 | | Last modified: | 2023-03-01 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Molecular glue CELMoD compounds are regulators of cereblon conformation.
Science, 378, 2022
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8FJZ
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | | Descriptor: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | McTigue, M, Johnson, E, Cronin, C. | | Deposit date: | 2022-12-20 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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8FKO
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | | Descriptor: | (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | McTigue, M, Johnson, E, Cronin, C. | | Deposit date: | 2022-12-21 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.104 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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8FP1
 | | PKCeta kinase domain in complex with compound 2 | | Descriptor: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Protein kinase C eta type | | Authors: | Johnson, E. | | Deposit date: | 2023-01-03 | | Release date: | 2023-04-05 | | Last modified: | 2023-04-26 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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6B3W
 | | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | | Descriptor: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | | Deposit date: | 2017-09-25 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
J. Med. Chem., 61, 2018
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7L8P
 | | Integrin alphaIIbbeta3 in complex with sibrafiban | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Lin, F.-Y, Springer, T.A. | | Deposit date: | 2020-12-31 | | Release date: | 2022-06-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.34995365 Å) | | Cite: | A general chemical principle for creating closure-stabilizing integrin inhibitors.
Cell, 185, 2022
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3LRS
 | | Structure of PG16, an antibody with broad and potent neutralization of HIV-1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PG-16 Heavy Chain Fab, PG-16 Light Chain Fab | | Authors: | Pancera, M, Kwong, P.D. | | Deposit date: | 2010-02-11 | | Release date: | 2010-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Crystal structure of PG16 and chimeric dissection with somatically related PG9: structure-function analysis of two quaternary-specific antibodies that effectively neutralize HIV-1.
J.Virol., 84, 2010
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6QV5
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4C51
 | | Crystal Structure of the Catalase-Peroxidase (KatG) R418L mutant from Mycobacterium Tuberculosis | | Descriptor: | CATALASE-PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE, alpha-D-glucopyranose | | Authors: | Hersleth, H.-P, Zhao, X, Magliozzo, R.S, Andersson, K.K. | | Deposit date: | 2013-09-10 | | Release date: | 2013-11-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Access Channel Residues Ser315 and Asp137 in Mycobacterium Tuberculosis Catalase-Peroxidase (Katg) Control Peroxidatic Activation of the Pro-Drug Isoniazid.
Chem.Commun.(Camb.), 49, 2013
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6QV7
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6QVA
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7BST
 | | EcoR124I-Ocr in the Intermediate State | | Descriptor: | Overcome classical restriction gp0.3, Type I restriction enzyme EcoR124II M protein, Type I restriction enzyme R Protein, ... | | Authors: | Gao, Y, Gao, P. | | Deposit date: | 2020-03-31 | | Release date: | 2020-05-27 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.37 Å) | | Cite: | Structural insights into assembly, operation and inhibition of a type I restriction-modification system.
Nat Microbiol, 5, 2020
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7BTR
 | | EcoR124I-ArdA in the Restriction-Alleviation State | | Descriptor: | Antirestriction protein ArdA, Type I restriction enzyme EcoR124II M protein, Type I restriction enzyme R Protein, ... | | Authors: | Gao, Y, Gao, P. | | Deposit date: | 2020-04-02 | | Release date: | 2020-05-27 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.54 Å) | | Cite: | Structural insights into assembly, operation and inhibition of a type I restriction-modification system.
Nat Microbiol, 5, 2020
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6J31
 | | Crystal Structure Analysis of the Glycotransferase of kitacinnamycin | | Descriptor: | (2E,2'E)-3,3'-(1,2-phenylene)di(prop-2-enoic acid), DBB-DSG-VAL-MEA-VAL-GLY-GLY-DVA-DLE, kcn28 | | Authors: | Shi, J, Liu, C.L, Zhang, B, Guo, W.J, Zhu, J.P, Xu, X, Xu, Q, Jiao, R.H, Tan, R.X, Ge, H.M. | | Deposit date: | 2019-01-03 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.244 Å) | | Cite: | Genome mining and biosynthesis of kitacinnamycins as a STING activator.
Chem Sci, 10, 2019
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7BTO
 | | EcoR124I-ArdA in the Translocation State | | Descriptor: | Antirestriction protein ArdA, Type I restriction enzyme EcoR124II M protein, Type I restriction enzyme R Protein, ... | | Authors: | Gao, Y, Gao, P. | | Deposit date: | 2020-04-02 | | Release date: | 2020-05-27 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.97 Å) | | Cite: | Structural insights into assembly, operation and inhibition of a type I restriction-modification system.
Nat Microbiol, 5, 2020
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6J32
 | | Crystal Structure Analysis of the Glycotransferase of kitacinnamycin | | Descriptor: | Kcn28 | | Authors: | Shi, J, Liu, C.L, Zhang, B, Guo, W.J, Zhu, J.P, Xu, X, Xu, Q, Jiao, R.H, Tan, R.X, Ge, H.M. | | Deposit date: | 2019-01-03 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Genome mining and biosynthesis of kitacinnamycins as a STING activator.
Chem Sci, 10, 2019
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