5SWR
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![BU of 5swr by Molmil](/molmil-images/mine/5swr) | Crystal Structure of PI3Kalpha in complex with fragments 20 and 26 | Descriptor: | 2-HYDROXYBENZOIC ACID, 6-hydroxy-3,4-dihydronaphthalen-1(2H)-one, CHLORIDE ION, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.31 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXA
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![BU of 5sxa by Molmil](/molmil-images/mine/5sxa) | Crystal Structure of PI3Kalpha in complex with fragment 10 | Descriptor: | 2-(trifluoromethyl)-1H-benzimidazol-5-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXI
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![BU of 5sxi by Molmil](/molmil-images/mine/5sxi) | Crystal Structure of PI3Kalpha in complex with fragment 13 | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, trans-cyclohexane-1,4-diol | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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4KM9
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![BU of 4km9 by Molmil](/molmil-images/mine/4km9) | |
4KMS
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![BU of 4kms by Molmil](/molmil-images/mine/4kms) | Crystal structure of Acetoacetyl-CoA reductase from Rickettsia felis | Descriptor: | Acetoacetyl-CoA reductase | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID), Abendroth, J, Lukacs, C, Edwards, T.E, Lorimer, D. | Deposit date: | 2013-05-08 | Release date: | 2013-05-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of acetoacetyl-CoA reductase from Rickettsia felis. Acta Crystallogr.,Sect.F, 77, 2021
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5T9W
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![BU of 5t9w by Molmil](/molmil-images/mine/5t9w) | Discovery of a Potent Cyclophilin Inhibitor (Compound 5) based on Structural Simplification of Sanglifehrin A | Descriptor: | 3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone, Peptidyl-prolyl cis-trans isomerase A | Authors: | Appleby, T.C, Steadman, V, Pettit, P, Schmitz, U, Mackman, R.L, Schultz, B. | Deposit date: | 2016-09-09 | Release date: | 2017-01-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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5ZV2
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![BU of 5zv2 by Molmil](/molmil-images/mine/5zv2) | FGFR-1 in complex with ligand lenvatinib | Descriptor: | 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide, Fibroblast growth factor receptor 1 | Authors: | Matsuki, M, Hoshi, T, Yamamoto, Y, Ikemori-Kawada, M, Minoshima, Y, Funahashi, Y, Matsui, J. | Deposit date: | 2018-05-09 | Release date: | 2018-07-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Lenvatinib inhibits angiogenesis and tumor fibroblast growth factor signaling pathways in human hepatocellular carcinoma models. Cancer Med, 7, 2018
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5ZVW
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![BU of 5zvw by Molmil](/molmil-images/mine/5zvw) | Structure of phAimR-Ligand | Descriptor: | AimR transcriptional regulator, SER-ALA-ILE-ARG-GLY-ALA | Authors: | Cheng, W, Dou, C. | Deposit date: | 2018-05-13 | Release date: | 2018-09-05 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.292 Å) | Cite: | Structural and functional insights into the regulation of the lysis-lysogeny decision in viral communities. Nat Microbiol, 3, 2018
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4J3I
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![BU of 4j3i by Molmil](/molmil-images/mine/4j3i) | X-ray crystal structure of bromodomain complex to 1.24 A resolution | Descriptor: | 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 4, ... | Authors: | Stein, A.J, White, A, Suto, R.K. | Deposit date: | 2013-02-05 | Release date: | 2014-01-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | RVX-208, an Inducer of ApoA-I in Humans, Is a BET Bromodomain Antagonist. Plos One, 8, 2013
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5VYO
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![BU of 5vyo by Molmil](/molmil-images/mine/5vyo) | |
5VZ4
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![BU of 5vz4 by Molmil](/molmil-images/mine/5vz4) | Receptor-growth factor crystal structure at 2.20 Angstrom resolution | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, GDNF family receptor alpha-like, ... | Authors: | Lakshminarasimhan, D, White, A, Suto, R.K. | Deposit date: | 2017-05-26 | Release date: | 2017-09-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Non-homeostatic body weight regulation through a brainstem-restricted receptor for GDF15. Nature, 550, 2017
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5VMP
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![BU of 5vmp by Molmil](/molmil-images/mine/5vmp) | Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 | Descriptor: | 3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | Authors: | Hosfield, D.J. | Deposit date: | 2017-04-28 | Release date: | 2017-09-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. ACS Med Chem Lett, 8, 2017
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5W2E
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![BU of 5w2e by Molmil](/molmil-images/mine/5w2e) | HCV NS5B RNA-dependent RNA polymerase in complex with non-nucleoside inhibitor MK-8876 | Descriptor: | 2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide, Genome polyprotein | Authors: | Lesburg, C.A, Ummat, A. | Deposit date: | 2017-06-06 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Development of a New Structural Class of Broadly Acting HCV Non-Nucleoside Inhibitors Leading to the Discovery of MK-8876. ChemMedChem, 12, 2017
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4ITY
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![BU of 4ity by Molmil](/molmil-images/mine/4ity) | Crystal structure of Leishmania mexicana arginase | Descriptor: | Arginase, GLYCEROL, MANGANESE (II) ION | Authors: | D'Antonio, E.L, Ullman, B, Roberts, S.C, Gaur Dixit, U, Wilson, M.E, Hai, Y, Christianson, D.W. | Deposit date: | 2013-01-19 | Release date: | 2013-01-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of arginase from Leishmania mexicana and implications for the inhibition of polyamine biosynthesis in parasitic infections. Arch.Biochem.Biophys., 535, 2013
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5VQU
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![BU of 5vqu by Molmil](/molmil-images/mine/5vqu) | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide (JLJ683), a Non-nucleoside Inhibitor | Descriptor: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | Authors: | Petrova, Z.O, Chan, A.H, Anderson, K.S. | Deposit date: | 2017-05-09 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5VND
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![BU of 5vnd by Molmil](/molmil-images/mine/5vnd) | Crystal structure of FGFR1-Y563C (FGFR4 surrogate) covalently bound to H3B-6527 | Descriptor: | 1,2-ETHANEDIOL, Fibroblast growth factor receptor 1, N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide, ... | Authors: | Tsai, J.H.C, Reynolds, D, Fekkes, P, Smith, P, Larsen, N.A. | Deposit date: | 2017-04-30 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | H3B-6527 Is a Potent and Selective Inhibitor of FGFR4 in FGF19-Driven Hepatocellular Carcinoma. Cancer Res., 77, 2017
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6AMM
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![BU of 6amm by Molmil](/molmil-images/mine/6amm) | CAT192 Fab Insertion Mutant H0/L1 | Descriptor: | CAT192 Fab Heavy chain, CAT192 Fab Light chain | Authors: | Lord, D.M, Wei, R.R. | Deposit date: | 2017-08-10 | Release date: | 2018-01-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based engineering to restore high affinity binding of an isoform-selective anti-TGF beta 1 antibody. MAbs, 10, 2018
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4I8A
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![BU of 4i8a by Molmil](/molmil-images/mine/4i8a) | Alanine-glyoxylate aminotransferase variant S187F | Descriptor: | GLYCEROL, Serine-pyruvate aminotransferase | Authors: | Fodor, K, Oppici, E, Williams, C, Cellini, B, Wilmanns, M. | Deposit date: | 2012-12-03 | Release date: | 2013-05-01 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of the S187F variant of human liver alanine: Aminotransferase associated with primary hyperoxaluria type I and its functional implications. Proteins, 81, 2013
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4I05
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![BU of 4i05 by Molmil](/molmil-images/mine/4i05) | Structure of intermediate processing form of cathepsin B1 from Schistosoma mansoni | Descriptor: | Cathepsin B-like peptidase (C01 family), SODIUM ION | Authors: | Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M. | Deposit date: | 2012-11-16 | Release date: | 2014-02-05 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Activation route of the Schistosoma mansoni cathepsin B1 drug target: structural map with a glycosaminoglycan switch Structure, 22, 2014
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5VQT
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![BU of 5vqt by Molmil](/molmil-images/mine/5vqt) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor | Descriptor: | 2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | Authors: | Chan, A.H, Czyzyk, D.J, Anderson, K.S. | Deposit date: | 2017-05-09 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.556 Å) | Cite: | Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6AL5
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![BU of 6al5 by Molmil](/molmil-images/mine/6al5) | COMPLEX BETWEEN CD19 (N138Q MUTANT) AND B43 FAB | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, B-lymphocyte antigen CD19, B43 HEAVY CHAIN, ... | Authors: | Teplyakov, A, Obmolova, G, Gilliland, G.L. | Deposit date: | 2017-08-07 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structure of B-cell co-receptor CD19 in complex with antibody B43 reveals an unexpected fold. Proteins, 86, 2018
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4HUS
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![BU of 4hus by Molmil](/molmil-images/mine/4hus) | Crystal structure of streptogramin group A antibiotic acetyltransferase VatA from Staphylococcus aureus in complex with virginiamycin M1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Stogios, P.J, Minasov, G, Evdokimova, E, Wawrzak, Z, Yim, V, Krishnamoorthy, M, Di Leo, R, Courvalin, P, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-11-03 | Release date: | 2012-11-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Potential for Reduction of Streptogramin A Resistance Revealed by Structural Analysis of Acetyltransferase VatA. Antimicrob.Agents Chemother., 58, 2014
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5ZUF
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![BU of 5zuf by Molmil](/molmil-images/mine/5zuf) | Fit R10 Fab coordinates into the cryo-EM of EV71 in complex with A9 | Descriptor: | Capsid protein VP1, R10 ANTIBODY HEAVY CHAIN, R10 ANTIBODY LIGHT CHAIN, ... | Authors: | Wang, X, Zhu, L, Wang, N. | Deposit date: | 2018-05-07 | Release date: | 2019-12-25 | Last modified: | 2021-01-06 | Method: | ELECTRON MICROSCOPY (6.8 Å) | Cite: | Neutralization Mechanisms of Two Highly Potent Antibodies against Human Enterovirus 71. Mbio, 9, 2018
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4I4G
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![BU of 4i4g by Molmil](/molmil-images/mine/4i4g) | Crystal structure of CYP3A4 ligated to oxazole-substituted desoxyritonavir | Descriptor: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F, Poulos, T.L. | Deposit date: | 2012-11-27 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.718 Å) | Cite: | Pyridine-Substituted Desoxyritonavir Is a More Potent Inhibitor of Cytochrome P450 3A4 than Ritonavir. J.Med.Chem., 56, 2013
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6AGT
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![BU of 6agt by Molmil](/molmil-images/mine/6agt) | Crystal structure of PfKRS complexed with chromone inhibitor | Descriptor: | COBALT (II) ION, FORMIC ACID, LYSINE, ... | Authors: | Yogavel, M, Sharma, A, Sharma, A, Baragana, B, Walpole, C. | Deposit date: | 2018-08-14 | Release date: | 2019-03-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.953 Å) | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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