3X1V
 
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3X1U
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3X1T
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3X1S
 | | Crystal structure of the nucleosome core particle | | Descriptor: | CHLORIDE ION, DNA (146-MER), Histone H2A type 1-B/E, ... | | Authors: | Sivaraman, P, Kumarevel, T.S. | | Deposit date: | 2014-11-27 | | Release date: | 2015-09-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.805 Å) | | Cite: | Structural and functional analyses of nucleosome complexes with mouse histone variants TH2a and TH2b, involved in reprogramming
Biochem.Biophys.Res.Commun., 464, 2015
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8RDX
 | | PGGtase I in complex with probe BAY-6092 | | Descriptor: | (5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one, CHLORIDE ION, DIPHOSPHATE, ... | | Authors: | Steuber, H. | | Deposit date: | 2023-12-08 | | Release date: | 2024-02-14 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (3.67 Å) | | Cite: | Discovery of YAP1/TAZ pathway inhibitors through phenotypic screening with potent anti-tumor activity via blockade of Rho-GTPase signaling.
Cell Chem Biol, 31, 2024
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6TS5
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS6
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS4
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-19 | | Release date: | 2020-07-08 | | Last modified: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS7
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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5AGV
 | | The sliding clamp of Mycobacterium tuberculosis in complex with a natural product. | | Descriptor: | (R,R)-2,3-BUTANEDIOL, CALCIUM ION, CYCLOHEXYL GRISELIMYCIN, ... | | Authors: | Lukat, P, Kling, A, Heinz, D.W, Mueller, R. | | Deposit date: | 2015-02-03 | | Release date: | 2015-06-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Antibiotics. Targeting Dnan for Tuberculosis Therapy Using Novel Griselimycins.
Science, 348, 2015
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5VJ2
 | | Structure of human respiratory syncytial virus non-structural protein 1 (NS1) | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Leung, D.W, Borek, D.M, Amarasinghe, G.K. | | Deposit date: | 2017-04-18 | | Release date: | 2017-07-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structural basis for human respiratory syncytial virus NS1-mediated modulation of host responses.
Nat Microbiol, 2, 2017
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5HBJ
 | | CDK8-CYCC IN COMPLEX WITH 8-[2-Amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)-pyridin-4-yl]-2,8-diaza-spiro[4.5]decan-1-one | | Descriptor: | 1,2-ETHANEDIOL, 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
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5WHR
 | | Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate. | | Descriptor: | (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Greasley, S.E, Kaiser, S.E, Feng, J.L, Stewart, A. | | Deposit date: | 2017-07-18 | | Release date: | 2017-12-27 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery of a Novel and Selective Indoleamine 2,3-Dioxygenase (IDO-1) Inhibitor 3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione (EOS200271/PF-06840003) and Its Characterization as a Potential Clinical Candidate.
J. Med. Chem., 60, 2017
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6MBZ
 | | Structure of Transcription Factor | | Descriptor: | Signal transducer and activator of transcription 5B | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2018-08-30 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Structural and functional consequences of the STAT5BN642Hdriver mutation.
Nat Commun, 10, 2019
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7R75
 | | Structure of human SHP2 in complex with compound 16 | | Descriptor: | 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Leonard, P.G, Cross, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7D
 | | Structure of human SHP2 in complex with compound 22 | | Descriptor: | 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine, TETRAETHYLENE GLYCOL, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Leonard, P.G, Cross, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7L
 | | Structure of human SHP2 in complex with compound 30 | | Descriptor: | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Leonard, P.G, Cross, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7I
 | | Structure of human SHP2 in complex with compound 27 | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11, [3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol | | Authors: | Leonard, P.G, Cross, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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4UY9
 | | Structure of MLK1 kinase domain with leucine zipper 1 | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 9 | | Authors: | Read, J.A, Brassington, C, Pollard, H.K, Phillips, C, Green, I, Overmann, R, Collier, M. | | Deposit date: | 2014-08-29 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Recurrent Mlk4 Loss-of-Function Mutations Suppress Jnk Signaling to Promote Colon Tumorigenesis.
Cancer Res., 76, 2016
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8BBO
 | | SARS-CoV-2 Delta-RBD complexed with BA.2-36 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, IGH@ protein, Immunoglobulin kappa light chain, ... | | Authors: | Zhou, D, Ren, J, Stuart, D.I. | | Deposit date: | 2022-10-14 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Rapid escape of new SARS-CoV-2 Omicron variants from BA.2-directed antibody responses.
Cell Rep, 42, 2023
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8BBN
 | | SARS-CoV-2 Delta-RBD complexed with BA.2-10 and EY6A Fabs | | Descriptor: | BA.2-10 heavy chain, BA.2-10 light chain, EY6A Heavy chain, ... | | Authors: | Zhou, D, Ren, J, Stuart, D.I. | | Deposit date: | 2022-10-14 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.58 Å) | | Cite: | Rapid escape of new SARS-CoV-2 Omicron variants from BA.2-directed antibody responses.
Cell Rep, 42, 2023
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8BCZ
 | | SARS-CoV-2 Delta-RBD complexed with Fabs BA.2-36, BA.2-23, EY6A and COVOX-45 | | Descriptor: | BA.2-23 heavy chain, BA.2-23 light chain, BA.2-36 heavy chain, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Stuart, D.I. | | Deposit date: | 2022-10-17 | | Release date: | 2023-03-22 | | Last modified: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Rapid escape of new SARS-CoV-2 Omicron variants from BA.2-directed antibody responses.
Cell Rep, 42, 2023
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8QNZ
 | | Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem | | Descriptor: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, 1-BUTANOL, BROMIDE ION, ... | | Authors: | Zhou, Q, He, Y, Jin, Y. | | Deposit date: | 2023-09-27 | | Release date: | 2023-11-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity.
Acs Cent.Sci., 9, 2023
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8R1C
 | | SD1-2 Fab in complex with SARS-CoV-2 BA.2.12.1 Spike Glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SD1-2 fab heavy chain, SD1-2 fab light chain, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Stuart, D.I. | | Deposit date: | 2023-11-01 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | The SARS-CoV-2 neutralizing antibody response to SD1 and its evasion by BA.2.86.
Nat Commun, 15, 2024
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8R1D
 | | SD1-3 Fab in complex with SARS-CoV-2 BA.2.12.1 Spike Glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SD1-3 Fab Heavy Chain, SD1-3 Fab Light Chain, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Stuart, D.I. | | Deposit date: | 2023-11-01 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (2.37 Å) | | Cite: | The SARS-CoV-2 neutralizing antibody response to SD1 and its evasion by BA.2.86.
Nat Commun, 15, 2024
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