5NOI
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5NP8
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![BU of 5np8 by Molmil](/molmil-images/mine/5np8) | PGK1 in complex with CRT0063465 (3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid) | Descriptor: | 1,2-ETHANEDIOL, 3-PHOSPHOGLYCERIC ACID, 3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid, ... | Authors: | Turnbull, A.P, Bilsland, A.E, Liu, Y, Sumpton, D, Stevenson, K, Cairney, C.J, Roffey, J, Jenkinson, D, Keith, W.N. | Deposit date: | 2017-04-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Novel Pyrazolopyrimidine Ligand of Human PGK1 and Stress Sensor DJ1 Modulates the Shelterin Complex and Telomere Length Regulation. Neoplasia, 21, 2019
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5QIK
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![BU of 5qik by Molmil](/molmil-images/mine/5qik) | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide | Descriptor: | GLYCEROL, N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide, TGF-beta receptor type-1 | Authors: | Sheriff, S. | Deposit date: | 2018-08-05 | Release date: | 2018-10-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents. ACS Med Chem Lett, 9, 2018
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5O83
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![BU of 5o83 by Molmil](/molmil-images/mine/5o83) | Discovery of CDZ173 (leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors | Descriptor: | Leniolisib, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Gutmann, S, Rummel, G, Shrestha, B. | Deposit date: | 2017-06-12 | Release date: | 2017-09-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of CDZ173 (Leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors. ACS Med Chem Lett, 8, 2017
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5O0A
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![BU of 5o0a by Molmil](/molmil-images/mine/5o0a) | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 5-methyl-1-phenyl-pyrazole-4-carboxylic acid (Fragment 1) | Descriptor: | 5-methyl-1-phenyl-pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | Deposit date: | 2017-05-16 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.805 Å) | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew. J. Mol. Biol., 429, 2017
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5O0F
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![BU of 5o0f by Molmil](/molmil-images/mine/5o0f) | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-(indol-3-yl)propanoic acid (Fragment 5) | Descriptor: | INDOLYLPROPIONIC ACID, Phosphopantetheine adenylyltransferase | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | Deposit date: | 2017-05-16 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.704 Å) | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew. J. Mol. Biol., 429, 2017
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5OGQ
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![BU of 5ogq by Molmil](/molmil-images/mine/5ogq) | Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor | Descriptor: | ACETATE ION, Cathepsin B-like peptidase (C01 family), ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate | Authors: | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | Deposit date: | 2017-07-13 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors. Acs Infect Dis., 2020
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5O9H
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![BU of 5o9h by Molmil](/molmil-images/mine/5o9h) | Crystal structure of thermostabilised human C5a anaphylatoxin chemotactic receptor 1 (C5aR) in complex with NDT9513727 | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine, C5a anaphylatoxin chemotactic receptor 1, CITRIC ACID, ... | Authors: | Robertson, N, Rappas, M, Dore, A.S, Brown, J, Bottegoni, G, Koglin, M, Cansfield, J, Jazayeri, A, Cooke, R.M, Marshall, F.H. | Deposit date: | 2017-06-19 | Release date: | 2018-01-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of the complement C5a receptor bound to the extra-helical antagonist NDT9513727. Nature, 553, 2018
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5O0C
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![BU of 5o0c by Molmil](/molmil-images/mine/5o0c) | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-(3-methyl-1H-indol-1-yl)propanoic acid (Fragment 3) | Descriptor: | 3-(3-methylindol-1-yl)propanoic acid, Phosphopantetheine adenylyltransferase | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | Deposit date: | 2017-05-16 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.642 Å) | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew. J. Mol. Biol., 429, 2017
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5OYJ
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![BU of 5oyj by Molmil](/molmil-images/mine/5oyj) | Crystal structure of VEGFR-2 domains 4-5 in complex with DARPin D4b | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CACODYLATE ION, ... | Authors: | Piscitelli, C.L, Thieltges, K.M, Markovic-Mueller, S, Binz, H.K, Ballmer-Hofer, K. | Deposit date: | 2017-09-10 | Release date: | 2018-03-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Characterization of a drug-targetable allosteric site regulating vascular endothelial growth factor signaling. Angiogenesis, 21, 2018
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5OOC
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![BU of 5ooc by Molmil](/molmil-images/mine/5ooc) | Cryo-EM structure of jasplakinolide-stabilized F-actin in complex with ADP | Descriptor: | (4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone, ADENOSINE-5'-DIPHOSPHATE, Actin, ... | Authors: | Merino, F, Pospich, S, Funk, J, Kuellmer, F, Arndt, H.-D, Bieling, P, Raunser, S. | Deposit date: | 2017-08-07 | Release date: | 2018-06-13 | Last modified: | 2019-10-16 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structural transitions of F-actin upon ATP hydrolysis at near-atomic resolution revealed by cryo-EM. Nat. Struct. Mol. Biol., 25, 2018
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5OP8
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![BU of 5op8 by Molmil](/molmil-images/mine/5op8) | Factor Inhibiting HIF (FIH) in complex with zinc and Molidustat | Descriptor: | 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one, GLYCEROL, Hypoxia-inducible factor 1-alpha inhibitor, ... | Authors: | Leissing, T.M, Schofield, C.J, Clifton, I.J, Lu, X. | Deposit date: | 2017-08-09 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials. Chem Sci, 8, 2017
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5OPY
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![BU of 5opy by Molmil](/molmil-images/mine/5opy) | Crystal structure of anti-alphaVbeta3 integrin Fab LM609 | Descriptor: | Heavy chain of LM609 Fab (antigen-binding fragment), Light chain of LM609 Fab (antigen-binding fragment) | Authors: | Backovic, M, Veesler, D, Borst, A.J, James, Z.M, Zagotta, W, Ginsberg, M, Rey, F.A, DiMaio, F. | Deposit date: | 2017-08-10 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | The Therapeutic Antibody LM609 Selectively Inhibits Ligand Binding to Human alpha V beta 3 Integrin via Steric Hindrance. Structure, 25, 2017
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5ONV
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![BU of 5onv by Molmil](/molmil-images/mine/5onv) | Cryo-EM structure of F-actin in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Merino, F, Pospich, S, Funk, J, Kuellmer, F, Arndt, H.-D, Bieling, P, Raunser, S. | Deposit date: | 2017-08-04 | Release date: | 2018-06-13 | Last modified: | 2019-11-06 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Structural transitions of F-actin upon ATP hydrolysis at near-atomic resolution revealed by cryo-EM. Nat. Struct. Mol. Biol., 25, 2018
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5OXD
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5OQW
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![BU of 5oqw by Molmil](/molmil-images/mine/5oqw) | XIAP in complex with small molecule | Descriptor: | 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | Authors: | Williams, P.A. | Deposit date: | 2017-08-14 | Release date: | 2018-06-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | ASTX660, a Novel Non-peptidomimetic Antagonist of cIAP1/2 and XIAP, Potently Induces TNF alpha-Dependent Apoptosis in Cancer Cell Lines and Inhibits Tumor Growth. Mol. Cancer Ther., 17, 2018
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5QIJ
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![BU of 5qij by Molmil](/molmil-images/mine/5qij) | CRYSTAL STRUCTURE OF MURINE 11B- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-(3-(1-(4- CHLOROPHENYL)CYCLOPROPYL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8- YL)PROPAN-2-OL | Descriptor: | 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Sheriff, S. | Deposit date: | 2018-07-03 | Release date: | 2018-12-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1). ACS Med Chem Lett, 9, 2018
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5OKD
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![BU of 5okd by Molmil](/molmil-images/mine/5okd) | Crystal structure of bovine Cytochrome bc1 in complex with inhibitor SCR0911. | Descriptor: | 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ... | Authors: | Amporndanai, K, O'Neill, P.M, Hasnain, S.S, Antonyuk, S.V. | Deposit date: | 2017-07-25 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | X-ray and cryo-EM structures of inhibitor-bound cytochromebc1complexes for structure-based drug discovery. IUCrJ, 5, 2018
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5OFQ
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![BU of 5ofq by Molmil](/molmil-images/mine/5ofq) | |
5OJ8
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![BU of 5oj8 by Molmil](/molmil-images/mine/5oj8) | Crystal structure of the KLC1-TPR domain ([A1-B5] fragment) | Descriptor: | Kinesin light chain 1, PHOSPHATE ION | Authors: | Nguyen, T.Q, Chenon, M, Vilela, F, Velours, C, Fernandez-Varela, P, Llinas, P, Menetrey, J. | Deposit date: | 2017-07-20 | Release date: | 2017-10-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.247 Å) | Cite: | Structural plasticity of the N-terminal capping helix of the TPR domain of kinesin light chain. PLoS ONE, 12, 2017
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5PZL
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![BU of 5pzl by Molmil](/molmil-images/mine/5pzl) | CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 2-({3-[1-(2-CYCLOPROPYLETHYL)-6-FLUORO-4-HYDROXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL]-1,1-DIOXO-1,4-DIHYDRO-1LAMBDA~6~,2,4-BENZOTHIADIAZIN-7-YL}OXY)ACETAMIDE | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide, RNA-directed RNA polymerase, ... | Authors: | Sheriff, S. | Deposit date: | 2017-02-27 | Release date: | 2017-05-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies. J. Med. Chem., 60, 2017
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5OJF
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![BU of 5ojf by Molmil](/molmil-images/mine/5ojf) | Crystal Structure of KLC2-TPR domain (fragment [A1-B6] | Descriptor: | Kinesin light chain 2 | Authors: | Nguyen, T.Q, Chenon, M, Vilela, F, Velours, C, Andreani, J, Fernandez-Varela, P, Llinas, P, Menetrey, J. | Deposit date: | 2017-07-21 | Release date: | 2017-10-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structural plasticity of the N-terminal capping helix of the TPR domain of kinesin light chain. PLoS ONE, 12, 2017
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5NZ9
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![BU of 5nz9 by Molmil](/molmil-images/mine/5nz9) | NMR structure of an EphA2-Sam fragment | Descriptor: | Ephrin type-A receptor 2 | Authors: | Mercurio, F.A, Leone, M. | Deposit date: | 2017-05-12 | Release date: | 2017-12-20 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | The Sam-Sam interaction between Ship2 and the EphA2 receptor: design and analysis of peptide inhibitors. Sci Rep, 7, 2017
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5OOE
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![BU of 5ooe by Molmil](/molmil-images/mine/5ooe) | Cryo-EM structure of F-actin in complex with AppNHp (AMPPNP) | Descriptor: | Actin, alpha skeletal muscle, MAGNESIUM ION, ... | Authors: | Merino, F, Pospich, S, Funk, J, Kuellmer, F, Arndt, H.-D, Bieling, P, Raunser, S. | Deposit date: | 2017-08-07 | Release date: | 2018-06-13 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structural transitions of F-actin upon ATP hydrolysis at near-atomic resolution revealed by cryo-EM. Nat. Struct. Mol. Biol., 25, 2018
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5OTE
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![BU of 5ote by Molmil](/molmil-images/mine/5ote) | MRCK beta in complex with BDP-00008900 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole, CHLORIDE ION, ... | Authors: | Schuettelkopf, A.W. | Deposit date: | 2017-08-21 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer. Cancer Res., 78, 2018
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