5COX
 
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5KOQ
 | | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | | Deposit date: | 2016-07-01 | | Release date: | 2016-11-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
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7RPZ
 | | KRAS G12D in complex with MRTX-1133 | | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-05 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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7RND
 | | Crystal structure of caspase-3 with inhibitor Ac-VDPVD-CHO | | Descriptor: | Ac-VDPVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RN8
 | | Crystal structure of caspase-3 with inhibitor Ac-VD(Orn)VD-CHO | | Descriptor: | Ac-VD(Orn)VD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RNE
 | | Crystal structure of caspase-3 with inhibitor Ac-YKPVD-CHO | | Descriptor: | Ac-YKPVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RM9
 | | Human Malate Dehydrogenase I (MDHI) | | Descriptor: | MALONATE ION, Malate dehydrogenase, cytoplasmic | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-27 | | Release date: | 2022-01-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Characterization of the Human Cytosolic Malate Dehydrogenase I.
Acs Omega, 7, 2022
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7RN7
 | | Crystal structure of caspase-3 with inhibitor Ac-VD(Aly)VD-CHO | | Descriptor: | Ac-VD(Aly)VD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RNB
 | | Crystal structure of caspase-3 with inhibitor Ac-VDRVD-CHO | | Descriptor: | Ac-VDRVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RN9
 | | Crystal structure of caspase-3 with inhibitor Ac-VDFVD-CHO | | Descriptor: | Ac-VDFVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RNF
 | | Crystal structure of caspase-3 with inhibitor Ac-VDKVD-CHO | | Descriptor: | Ac-VDKVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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5JMM
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5J39
 | | Crystal Structure of the extended TUDOR domain from TDRD2 | | Descriptor: | CACODYLATE ION, Tudor and KH domain-containing protein, UNKNOWN ATOM OR ION | | Authors: | Zhang, H, Tempel, W, Dong, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-03-30 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis for arginine methylation-independent recognition of PIWIL1 by TDRD2.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7RBY
 | | Crystal structure of Nanobody nb112 and SARS-CoV-2 RBD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Ilama-isolated nanobody NIH-CoV nb-112 specific to SARS-CoV-2 RBD, MAGNESIUM ION, ... | | Authors: | Chen, Y, Tolbert, W, Pazgier, M. | | Deposit date: | 2021-07-06 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Nebulized delivery of a broadly neutralizing SARS-CoV-2 RBD-specific nanobody prevents clinical, virological, and pathological disease in a Syrian hamster model of COVID-19.
Mabs, 14
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5KOS
 | | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | | Deposit date: | 2016-07-01 | | Release date: | 2016-11-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor.
Acs Med.Chem.Lett., 7, 2016
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6KZ5
 | | Crystal Structure Analysis of the Csn-B-bounded NUR77 Ligand binding Domain | | Descriptor: | Nuclear receptor subfamily 4 group A member 1, ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate | | Authors: | Hong, W, Chen, H, Wu, Q, Lin, T. | | Deposit date: | 2019-09-23 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (4.45 Å) | | Cite: | Blocking PPAR gamma interaction facilitates Nur77 interdiction of fatty acid uptake and suppresses breast cancer progression.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5AK7
 | | Structure of wt Porphyromonas gingivalis peptidylarginine deiminase | | Descriptor: | 1,2-ETHANEDIOL, ALANINE, ARGININE, ... | | Authors: | Kopec, J, Montgomery, A, Shrestha, L, Kiyani, W, Nowak, R, Burgess-Brown, N, Venables, P.J, Yue, W.W. | | Deposit date: | 2015-03-02 | | Release date: | 2015-07-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Crystal Structure of Porphyromonas Gingivalis Peptidylarginine Deiminase: Implications for Autoimmunity in Rheumatoid Arthritis.
Ann.Rheum.Dis., 75, 2016
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7RNA
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7RNG
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7R1C
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5AJR
 | | Sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with the 1-tetrazole derivative VT-1161 ((R)-2-(2,4-Difluorophenyl)-1, 1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl) pyridin-2-yl)propan-2-ol) | | Descriptor: | (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Wawrzak, Z, Hoekstra, W, I Lepesheva, G. | | Deposit date: | 2015-02-26 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Clinical Candidate Vt-1161'S Antiparasitic Effect in Vitro, Activity in a Murine Model of Chagas Disease, and Structural Characterization in Complex with the Target Enzyme Cyp51 from Trypanosoma Cruzi.
Antimicrob.Agents Chemother., 60, 2015
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5JCZ
 | | Rab11 bound to MyoVa-GTD | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Pylypenko, O, Attanda, W, Gauquelin, C, Malherbes, G, Houdusse, A. | | Deposit date: | 2016-04-15 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.056 Å) | | Cite: | Coordinated recruitment of Spir actin nucleators and myosin V motors to Rab11 vesicle membranes.
Elife, 5, 2016
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7R35
 | | Difference-refined structure of fatty acid photodecarboxylase 300 ns following 400-nm laser irradiation of the dark-state determined by SFX | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Fatty acid photodecarboxylase, chloroplastic, ... | | Authors: | Hadjidemetriou, K, Coquelle, N, Barends, T.R.M, De Zitter, E, Schlichting, I, Colletier, J.P, Weik, W. | | Deposit date: | 2022-02-06 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Time-resolved serial femtosecond crystallography on fatty-acid photodecarboxylase: lessons learned.
Acta Crystallogr D Struct Biol, 78, 2022
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5JJZ
 | | Chromo domain of human Chromodomain Protein, Y-Like 2 | | Descriptor: | Chromodomain Y-like protein 2, LYS-LYS-LYS-ALA-ARG-MLY-SER-ALA-GLY-ALA-ALA-LYS-TYR | | Authors: | DONG, A, DOMBROVSKI, L, LOPPNAU, P, TEMPEL, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, MIN, J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-04-25 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of CDYL2 domain of human CDYL2 protein
to be published
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3B2R
 | | Crystal Structure of PDE5A1 catalytic domain in complex with Vardenafil | | Descriptor: | 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE, cGMP-specific 3',5'-cyclic phosphodiesterase | | Authors: | Huanchen, W, Mengchun, Y, Howard, R, Sharron, H.F, Hengming, K. | | Deposit date: | 2007-10-19 | | Release date: | 2008-05-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Conformational variations of both phosphodiesterase-5 and inhibitors provide the structural basis for the physiological effects of vardenafil and sildenafil.
Mol.Pharmacol., 73, 2008
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