5TWM
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![BU of 5twm by Molmil](/molmil-images/mine/5twm) | CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 L30S NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide, NS5B RNA-dependent RNA POLYMERASE, ... | Authors: | Sheriff, S. | Deposit date: | 2016-11-14 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | The discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase. Medchemcomm, 8, 2017
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6B30
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![BU of 6b30 by Molmil](/molmil-images/mine/6b30) | Structure of RORgt in complex with a novel inverse agonist 1 | Descriptor: | N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide, Nuclear receptor ROR-gamma | Authors: | Skene, R.J, Hoffman, I. | Deposit date: | 2017-09-20 | Release date: | 2018-01-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of orally efficacious ROR gamma t inverse agonists, part 1: Identification of novel phenylglycinamides as lead scaffolds. Bioorg. Med. Chem., 26, 2018
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4TTY
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5TWN
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![BU of 5twn by Molmil](/molmil-images/mine/5twn) | CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA- DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide | 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, 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide, NS5B RNA- DEPENDENT RNA POLYMERASE, ... | Authors: | Sheriff, S. | Deposit date: | 2016-11-14 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | The discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase. Medchemcomm, 8, 2017
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6E3E
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![BU of 6e3e by Molmil](/molmil-images/mine/6e3e) | Structure of RORgt in complex with a novel inverse agonist. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid, Nuclear receptor ROR-gamma, ... | Authors: | Skene, R.J, Hoffman, I. | Deposit date: | 2018-07-13 | Release date: | 2019-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Retinoic Acid-Related Orphan Receptor gamma t (ROR gamma t) Agonist Structure-Based Functionality Switching Approach from In House ROR gamma t Inverse Agonist to ROR gamma t Agonist. J.Med.Chem., 62, 2019
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6E3G
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![BU of 6e3g by Molmil](/molmil-images/mine/6e3g) | Structure of RORgt in complex with a novel agonist. | Descriptor: | (5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide, 1,2-ETHANEDIOL, Nuclear receptor ROR-gamma, ... | Authors: | Skene, R.J, Hoffman, I. | Deposit date: | 2018-07-13 | Release date: | 2019-06-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Retinoic Acid-Related Orphan Receptor gamma t (ROR gamma t) Agonist Structure-Based Functionality Switching Approach from In House ROR gamma t Inverse Agonist to ROR gamma t Agonist. J.Med.Chem., 62, 2019
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6B31
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![BU of 6b31 by Molmil](/molmil-images/mine/6b31) | Structure of RORgt in complex with a novel inverse agonist 2 | Descriptor: | (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide, Nuclear receptor ROR-gamma | Authors: | Skene, R.J, Hoffman, I. | Deposit date: | 2017-09-20 | Release date: | 2018-08-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.18 Å) | Cite: | Identification of novel quinazolinedione derivatives as ROR gamma t inverse agonist. Bioorg. Med. Chem., 26, 2018
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1ABR
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![BU of 1abr by Molmil](/molmil-images/mine/1abr) | CRYSTAL STRUCTURE OF ABRIN-A | Descriptor: | ABRIN-A, beta-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-alpha-L-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose | Authors: | Tahirov, T.H, Lu, T.-H, Liaw, Y.-C, Chu, S.-C, Lin, J.-Y. | Deposit date: | 1994-11-11 | Release date: | 1995-02-07 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Crystal structure of abrin-a at 2.14 A. J.Mol.Biol., 250, 1995
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6B33
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![BU of 6b33 by Molmil](/molmil-images/mine/6b33) | Structure of RORgt in complex with a novel inverse agonist 3 | Descriptor: | (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide, Nuclear receptor ROR-gamma | Authors: | Skene, R.J, Hoffman, I, Snell, G. | Deposit date: | 2017-09-20 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Design and Synthesis of Conformationally Constrained ROR gamma t Inverse Agonists. Chemmedchem, 2019
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7Q8I
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![BU of 7q8i by Molmil](/molmil-images/mine/7q8i) | Peptide AVAEKQ in complex with human cathepsin V C25S mutant | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, AVAEKQ peptide, CHLORIDE ION, ... | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | Deposit date: | 2021-11-11 | Release date: | 2022-11-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins. Commun Biol, 6, 2023
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7Q8O
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![BU of 7q8o by Molmil](/molmil-images/mine/7q8o) | Peptide LLSGKE in complex with human cathepsin V C25S mutant | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | Deposit date: | 2021-11-11 | Release date: | 2022-11-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins. Commun Biol, 6, 2023
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1QM8
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![BU of 1qm8 by Molmil](/molmil-images/mine/1qm8) | Structure of Bacteriorhodopsin at 100 K | Descriptor: | 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCEROL-1'-PHOSPHATE, 2,3-DI-PHYTANYL-GLYCEROL, 3-PHOSPHORYL-[1,2-DI-PHYTANYL]GLYCEROL, ... | Authors: | Takeda, K, Matsui, Y, Sato, H, Hino, T, Kanamori, E, Okumura, H, Yamane, T, Kamiya, N, Kouyama, T. | Deposit date: | 1999-09-22 | Release date: | 2000-08-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A Novel Three-Dimensional Crystal of Bacteriorhodopsin Obtained by Successive Fusion of the Vesicular Assemblies. J.Mol.Biol., 283, 1998
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1SUJ
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7PKI
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2H6S
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![BU of 2h6s by Molmil](/molmil-images/mine/2h6s) | Secreted aspartic proteinase (Sap) 3 from Candida albicans | Descriptor: | Candidapepsin-3, ZINC ION | Authors: | Ruge, E, Borelli, C, Maskos, K, Huber, R. | Deposit date: | 2006-06-01 | Release date: | 2007-06-12 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The crystal structure of the secreted aspartic proteinase 3 from Candida albicans and its complex with pepstatin A. Proteins, 68, 2007
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3O0P
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![BU of 3o0p by Molmil](/molmil-images/mine/3o0p) | Pilus-related Sortase C of Group B Streptococcus | Descriptor: | Sortase family protein | Authors: | Malito, E, Spraggon, G. | Deposit date: | 2010-07-19 | Release date: | 2011-03-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure analysis and site-directed mutagenesis of defined key residues and motives for pilus-related sortase C1 in group B Streptococcus. Faseb J., 25, 2011
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6K33
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![BU of 6k33 by Molmil](/molmil-images/mine/6k33) | Structure of PSI-isiA supercomplex from Thermosynechococcus vulcanus | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | Authors: | Akita, F, Nagao, R, Kato, K, Shen, J.R, Miyazaki, N. | Deposit date: | 2019-05-16 | Release date: | 2020-05-20 | Last modified: | 2020-05-27 | Method: | ELECTRON MICROSCOPY (2.74 Å) | Cite: | Structure of a cyanobacterial photosystem I surrounded by octadecameric IsiA antenna proteins. Commun Biol, 3, 2020
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2H6T
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![BU of 2h6t by Molmil](/molmil-images/mine/2h6t) | Secreted aspartic proteinase (Sap) 3 from Candida albicans complexed with pepstatin A | Descriptor: | Candidapepsin-3, ZINC ION, pepstatin A | Authors: | Ruge, E, Borelli, C, Maskos, K, Huber, R. | Deposit date: | 2006-06-01 | Release date: | 2007-06-12 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystal structure of the secreted aspartic proteinase 3 from Candida albicans and its complex with pepstatin A. Proteins, 68, 2007
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5D5P
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![BU of 5d5p by Molmil](/molmil-images/mine/5d5p) | HcgB from Methanococcus maripaludis | Descriptor: | HcgB | Authors: | Fujishiro, T, Ermler, U, Shima, S. | Deposit date: | 2015-08-11 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Towards artificial methanogenesis: biosynthesis of the [Fe]-hydrogenase cofactor and characterization of the semi-synthetic hydrogenase. Faraday Discuss., 198, 2017
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3WIK
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![BU of 3wik by Molmil](/molmil-images/mine/3wik) | Crystal structure of the CK2alpha/compound10 complex | Descriptor: | Casein kinase II subunit alpha, N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide | Authors: | Kinoshita, T, Nakaniwa, T, Sekiguchi, Y, Nakanishi, I. | Deposit date: | 2013-09-18 | Release date: | 2014-11-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening To be Published
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4K1C
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![BU of 4k1c by Molmil](/molmil-images/mine/4k1c) | VCX1 Calcium/Proton Exchanger | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CALCIUM ION, IODIDE ION, ... | Authors: | Waight, A.B, Pedersen, B.P, Stroud, R.M, Center for Structures of Membrane Proteins (CSMP) | Deposit date: | 2013-04-04 | Release date: | 2013-05-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for alternating access of a eukaryotic calcium/proton exchanger. Nature, 499, 2013
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3WIL
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![BU of 3wil by Molmil](/molmil-images/mine/3wil) | Crystal structure of the CK2alpha/compound3 complex | Descriptor: | Casein kinase II subunit alpha, {[(2Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid | Authors: | Kinoshita, T, Nakanishi, I. | Deposit date: | 2013-09-18 | Release date: | 2014-09-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening To be Published
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4KJT
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![BU of 4kjt by Molmil](/molmil-images/mine/4kjt) | Structure of the L100F MUTANT OF DEHALOPEROXIDASE-HEMOGLOBIN A FROM AMPHITRITE ORNATA WITH OXYGEN | Descriptor: | 1,2-ETHANEDIOL, Dehaloperoxidase A, OXYGEN MOLECULE, ... | Authors: | Wang, C, Lovelace, L, Lebioda, L. | Deposit date: | 2013-05-03 | Release date: | 2014-03-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Influence of heme environment structure on dioxygen affinity for the dual function Amphitrite ornata hemoglobin/dehaloperoxidase. Insights into the evolutional structure-function adaptations. Arch.Biochem.Biophys., 545, 2014
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2QZW
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![BU of 2qzw by Molmil](/molmil-images/mine/2qzw) | |
7VUH
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![BU of 7vuh by Molmil](/molmil-images/mine/7vuh) | Cryo-EM structure of a class A orphan GPCR | Descriptor: | 3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Liu, Z.J, Hua, T, Zhou, Y.L, Wu, L.J. | Deposit date: | 2021-11-02 | Release date: | 2021-12-29 | Last modified: | 2022-02-16 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Molecular insights into ligand recognition and G protein coupling of the neuromodulatory orphan receptor GPR139. Cell Res., 32, 2022
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