7TLG
 
 | | Crystal Structure of small molecule beta-lactone 5 covalently bound to K-Ras(G12S) | | Descriptor: | (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ziyang, Z, Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2022-01-18 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.80000722 Å) | | Cite: | Chemical acylation of an acquired serine suppresses oncogenic signaling of K-Ras(G12S).
Nat.Chem.Biol., 18, 2022
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6K2T
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7NN9
 | | NATIVE INFLUENZA VIRUS NEURAMINIDASE SUBTYPE N9 (TERN) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE N9, ... | | Authors: | Varghese, J.N, Colman, P.M. | | Deposit date: | 1995-03-15 | | Release date: | 1996-04-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Three-dimensional structure of the complex of 4-guanidino-Neu5Ac2en and influenza virus neuraminidase.
Protein Sci., 4, 1995
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4MQK
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6BDH
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-23 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay
Mol. Pharm., 2017
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6DJO
 | | Cryo-EM structure of ADP-actin filaments | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Chou, S.Z, Pollard, T.D. | | Deposit date: | 2018-05-25 | | Release date: | 2019-02-27 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Mechanism of actin polymerization revealed by cryo-EM structures of actin filaments with three different bound nucleotides.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6BDL
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6K2V
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6BFX
 | | BACE crystal structure with hydroxy pyrrolidine inhibitor | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide | | Authors: | Timm, D.E. | | Deposit date: | 2017-10-27 | | Release date: | 2017-11-15 | | Last modified: | 2017-12-27 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.
J. Med. Chem., 60, 2017
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7TPB
 | | p120RasGAP SH3 domain in complex with DLC1 RhoGAP domain | | Descriptor: | Ras GTPase-activating protein 1, Rho GTPase-activating protein 7 | | Authors: | Stiegler, A.L, Boggon, T.J, Chau, J.E, Vish, K.J. | | Deposit date: | 2022-01-25 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | SH3 domain regulation of RhoGAP activity: Crosstalk between p120RasGAP and DLC1 RhoGAP.
Nat Commun, 13, 2022
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4MXL
 | | X-ray structure of ZnPFeBMb1 | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING ZN | | Authors: | Chakraborty, S, Lu, Y, Petrik, I. | | Deposit date: | 2013-09-26 | | Release date: | 2014-02-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Spectroscopic and computational study of a nonheme iron nitrosyl center in a biosynthetic model of nitric oxide reductase.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4MYG
 | | MAPK13, active form | | Descriptor: | Mitogen-activated protein kinase 13 | | Authors: | Yurtsever, Z, Brett, T.J, Scheaffer, S.M. | | Deposit date: | 2013-09-27 | | Release date: | 2015-03-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.594 Å) | | Cite: | The crystal structure of phosphorylated MAPK13 reveals common structural features and differences in p38 MAPK family activation.
Acta Crystallogr.,Sect.D, 71, 2015
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7NCF
 | | Crystal structure of HIPK2 in complex with MU135 (compound 21e) | | Descriptor: | 3-(4-Tert-butylphenyl)-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine, Homeodomain-interacting protein kinase 2 | | Authors: | Chaikuad, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-01-28 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Highly selective inhibitors of protein kinases CLK and HIPK with the furo[3,2-b]pyridine core.
Eur.J.Med.Chem., 215, 2021
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6KCB
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5V92
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6KCD
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4N00
 | | Discovery of 7-THP chromans: BACE1 inhibitors that reduce A-beta in the CNS | | Descriptor: | (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A, Smith, D. | | Deposit date: | 2013-09-30 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of 7-tetrahydropyran-2-yl chromans: beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors that reduce amyloid beta-protein (A beta ) in the central nervous system.
J.Med.Chem., 57, 2014
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7DZD
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7NQZ
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z1827898537 | | Descriptor: | (3S)-N-benzylpyrrolidin-3-amine, AMP PHOSPHORAMIDATE, CHLORIDE ION, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-03-02 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.319 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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7U8H
 | | Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit | | Descriptor: | 1H-benzimidazol-2-ylmethanethiol, 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, GTPase KRas, ... | | Authors: | Phan, J, Fesik, S.W. | | Deposit date: | 2022-03-08 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
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7NQR
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z287256168 | | Descriptor: | (S)-N-(1-cyclopropylethyl)-6-methylpicolinamide, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, AMP PHOSPHORAMIDATE, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-03-02 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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6D9I
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4N1C
 | | Structural evidence for antigen receptor evolution | | Descriptor: | Lysozyme C, immunoglobulin variable light chain domain | | Authors: | Langley, D.B, Rouet, R, Roome, B, Stock, D, Christ, D. | | Deposit date: | 2013-10-03 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural reconstruction of protein ancestry.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6BFE
 | | BACE crystal structure with hydroxy pyrrolidine inhibitor | | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | | Authors: | Timm, D.E. | | Deposit date: | 2017-10-26 | | Release date: | 2017-11-15 | | Last modified: | 2017-12-27 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.
J. Med. Chem., 60, 2017
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6DTL
 | | Mitogen-activated protein kinase 6 | | Descriptor: | Mitogen-activated protein kinase 6 | | Authors: | Ruble, J. | | Deposit date: | 2018-06-17 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.753 Å) | | Cite: | Bipartite anchoring of SCREAM enforces stomatal initiation by coupling MAP kinases to SPEECHLESS.
Nat.Plants, 5, 2019
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