7NQU
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![BU of 7nqu by Molmil](/molmil-images/mine/7nqu) | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z396380540 | Descriptor: | AMP PHOSPHORAMIDATE, CHLORIDE ION, GLYCEROL, ... | 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 (2.13 Å) | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands To Be Published
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5VC4
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![BU of 5vc4 by Molmil](/molmil-images/mine/5vc4) | Crystal structure of HUMAN WEE1 KINASE domain in complex with Bosutinib-isomer | Descriptor: | 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE, PHOSPHATE ION, Wee1-like protein kinase | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-03-30 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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7NQS
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![BU of 7nqs by Molmil](/molmil-images/mine/7nqs) | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z1203107138 | Descriptor: | 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide, AMP PHOSPHORAMIDATE, GLYCEROL, ... | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | Deposit date: | 2021-03-02 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands To Be Published
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6LTM
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![BU of 6ltm by Molmil](/molmil-images/mine/6ltm) | The dimeric structure of G80A/H81A/H82A myoglobin | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Nagao, S, Suda, A, Kobayashi, H, Shibata, N, Higuchi, Y, Hirota, S. | Deposit date: | 2020-01-22 | Release date: | 2020-05-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Thermodynamic Control of Domain Swapping by Modulating the Helical Propensity in the Hinge Region of Myoglobin. Chem Asian J, 15, 2020
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4N3T
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![BU of 4n3t by Molmil](/molmil-images/mine/4n3t) | Candida albicans Superoxide Dismutase 5 (SOD5), Cu(I) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, COPPER (I) ION, Potential secreted Cu/Zn superoxide dismutase, ... | Authors: | Galaleldeen, A, Taylor, A.B, Waninger-Saroni, J.J, Holloway, S.P, Hart, P.J. | Deposit date: | 2013-10-07 | Release date: | 2014-04-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Candida albicans SOD5 represents the prototype of an unprecedented class of Cu-only superoxide dismutases required for pathogen defense. Proc.Natl.Acad.Sci.USA, 111, 2014
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4N7O
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![BU of 4n7o by Molmil](/molmil-images/mine/4n7o) | Capturing the haemoglobin allosteric transition in a single crystal form; Crystal structure of half-liganded human haemoglobin with phosphate at 2.5 A resolution. | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Sugiyama, K, Shibayama, N, Park, S.Y. | Deposit date: | 2013-10-16 | Release date: | 2014-04-02 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.502 Å) | Cite: | Capturing the hemoglobin allosteric transition in a single crystal form J.Am.Chem.Soc., 136, 2014
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6DV4
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![BU of 6dv4 by Molmil](/molmil-images/mine/6dv4) | HIV-1 wild type protease with GRL-04315A, a tetrahydronaphthalene carboxamide with (R)-Boc-amine and (S)-hydroxyl functionalities as the P2 ligand | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-06-22 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands. Eur J Med Chem, 160, 2018
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5UVF
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![BU of 5uvf by Molmil](/molmil-images/mine/5uvf) | Crystal Structure of the Human vaccinia-related kinase bound to BI-D1870 | Descriptor: | (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Counago, R.M, Bountra, C, Arruda, P, Edwards, A.M, Gileadi, O, Structural Genomics Consortium (SGC) | Deposit date: | 2017-02-20 | Release date: | 2017-03-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural characterization of human Vaccinia-Related Kinases (VRK) bound to small-molecule inhibitors identifies different P-loop conformations. Sci Rep, 7, 2017
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6DCD
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![BU of 6dcd by Molmil](/molmil-images/mine/6dcd) | |
7NQQ
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![BU of 7nqq by Molmil](/molmil-images/mine/7nqq) | |
6MA6
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![BU of 6ma6 by Molmil](/molmil-images/mine/6ma6) | Human CYP3A4 bound to an inhibitor metyrapone | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | Authors: | Sevrioukova, I.F. | Deposit date: | 2018-08-26 | Release date: | 2019-01-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.182 Å) | Cite: | Interaction of Human Drug-Metabolizing CYP3A4 with Small Inhibitory Molecules. Biochemistry, 58, 2019
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6ATV
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![BU of 6atv by Molmil](/molmil-images/mine/6atv) | The molecular mechanisms by which NS1 of the 1918 Spanish influenza A virus hijack host protein-protein interactions | Descriptor: | Adapter molecule crk, proline-rich motif in IAV-NS1 | Authors: | Shen, Q, Zeng, D, Zhao, B, Li, P, Cho, J.H. | Deposit date: | 2017-08-29 | Release date: | 2018-08-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.751 Å) | Cite: | Molecular Mechanisms of Tight Binding through Fuzzy Interactions. Biophys. J., 114, 2018
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6LYZ
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![BU of 6lyz by Molmil](/molmil-images/mine/6lyz) | |
7VV0
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![BU of 7vv0 by Molmil](/molmil-images/mine/7vv0) | |
7VV6
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![BU of 7vv6 by Molmil](/molmil-images/mine/7vv6) | Cryo-EM structure of pseudoallergen receptor MRGPRX2 complex with C48/80 (local) | Descriptor: | 2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine, CHOLESTEROL, Mas-related G-protein coupled receptor member X2 | Authors: | Li, Y, Yang, F. | Deposit date: | 2021-11-04 | Release date: | 2021-12-01 | Last modified: | 2022-07-20 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structure, function and pharmacology of human itch receptor complexes. Nature, 600, 2021
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6DI8
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![BU of 6di8 by Molmil](/molmil-images/mine/6di8) | Crystal structure of bovine alpha-chymotrypsin in space group P65 | Descriptor: | Chymotrypsin A chain A, Chymotrypsin A chain B, Chymotrypsin A chain C, ... | Authors: | Marshall, A.C, Keiller, B.G, Bruning, J.B. | Deposit date: | 2018-05-23 | Release date: | 2019-01-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.859 Å) | Cite: | Crystal Structure of Bovine Alpha-Chymotrypsin in Space Group P65 Crystals, 8, 2018
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6M20
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![BU of 6m20 by Molmil](/molmil-images/mine/6m20) | Crystal structure of Plasmodium falciparum hexose transporter PfHT1 bound with glucose | Descriptor: | Hexose transporter 1, beta-D-glucopyranose, nonyl beta-D-glucopyranoside | Authors: | Jiang, X, Yuan, Y.Y, Zhang, S, Wang, N, Yan, C.Y, Yan, N. | Deposit date: | 2020-02-26 | Release date: | 2020-09-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural Basis for Blocking Sugar Uptake into the Malaria Parasite Plasmodium falciparum. Cell, 183, 2020
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6DJ1
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![BU of 6dj1 by Molmil](/molmil-images/mine/6dj1) | Wild-type HIV-1 protease in complex with Lopinavir | Descriptor: | CHLORIDE ION, HIV-1 protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, ... | Authors: | Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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6DJM
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![BU of 6djm by Molmil](/molmil-images/mine/6djm) | Cryo-EM structure of AMPPNP-actin filaments | Descriptor: | Actin, alpha skeletal muscle, MAGNESIUM ION, ... | Authors: | Chou, S.Z, Pollard, T.D. | Deposit date: | 2018-05-25 | Release date: | 2019-02-27 | Last modified: | 2020-01-08 | Method: | ELECTRON MICROSCOPY (3.1 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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6M4P
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![BU of 6m4p by Molmil](/molmil-images/mine/6m4p) | Cytochrome P450 monooxygenase StvP2 substrate-bound structure | Descriptor: | 6-methoxy-streptovaricin C, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sun, G, Hu, C, Mei, Q, Luo, M, Chen, X, Li, Z, Liu, Y, Deng, Z, Zhang, Z, Sun, Y. | Deposit date: | 2020-03-08 | Release date: | 2020-08-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Uncovering the cytochrome P450-catalyzed methylenedioxy bridge formation in streptovaricins biosynthesis. Nat Commun, 11, 2020
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5UOX
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![BU of 5uox by Molmil](/molmil-images/mine/5uox) | |
6MCU
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![BU of 6mcu by Molmil](/molmil-images/mine/6mcu) | |
6E6F
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![BU of 6e6f by Molmil](/molmil-images/mine/6e6f) | KRAS G13D bound to GppNHp (K13GNP) | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | Authors: | Johnson, C.W, Mattos, C. | Deposit date: | 2018-07-24 | Release date: | 2019-07-31 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.401 Å) | Cite: | Isoform-Specific Destabilization of the Active Site Reveals a Molecular Mechanism of Intrinsic Activation of KRas G13D. Cell Rep, 28, 2019
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6E6G
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![BU of 6e6g by Molmil](/molmil-images/mine/6e6g) | KRAS G13D bound to GDP (K13GDP) | Descriptor: | CALCIUM ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Johnson, C.W, Mattos, C. | Deposit date: | 2018-07-24 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Isoform-Specific Destabilization of the Active Site Reveals a Molecular Mechanism of Intrinsic Activation of KRas G13D. Cell Rep, 28, 2019
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5UQA
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![BU of 5uqa by Molmil](/molmil-images/mine/5uqa) | |