3CKJ
| Crystal Structure of a Mycobacterial Protein | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, CITRIC ACID, PHOSPHATE ION, ... | Authors: | Marland, Z, Rossjohn, J. | Deposit date: | 2008-03-15 | Release date: | 2008-07-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of a UDP-glucose-specific glycosyltransferase from a Mycobacterium species. J.Biol.Chem., 283, 2008
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4WBX
| Conserved hypothetical protein PF1771 from Pyrococcus furiosus solved by sulfur SAD using Swiss Light Source data | Descriptor: | 2-keto acid:ferredoxin oxidoreductase subunit alpha | Authors: | Weinert, T, Waltersperger, S, Olieric, V, Panepucci, E, Chen, L, Rose, J.P, Wang, M, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2014-09-04 | Release date: | 2014-12-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods, 12, 2015
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6Q26
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6PUE
| Structure of human MAIT A-F7 TCR in complex with human MR1-4'D-5-OP-RU | Descriptor: | 1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol, Beta-2-microglobulin, GLYCEROL, ... | Authors: | Awad, W, Rossjohn, J. | Deposit date: | 2019-07-18 | Release date: | 2020-02-19 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens. Nat.Immunol., 21, 2020
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4UVY
| Crystal structure of human tankyrase 2 in complex with 3-(4- chlorophenyl)-5-methoxy-1,2- dihydroisoquinolin-1-one | Descriptor: | 3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | Deposit date: | 2014-08-08 | Release date: | 2015-07-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro. Bioorg.Med.Chem., 23, 2015
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6PUL
| Structure of human MAIT A-F7 TCR in complex with human MR1 3'D-5-OP-RU | Descriptor: | 1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol, ACETATE ION, Beta-2-microglobulin, ... | Authors: | Awad, W, Keller, A.N, Rossjohn, J. | Deposit date: | 2019-07-18 | Release date: | 2020-02-19 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens. Nat.Immunol., 21, 2020
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1BRY
| BRYODIN TYPE I RIP | Descriptor: | BRYODIN I | Authors: | Klei, H.E, Chang, C.Y. | Deposit date: | 1997-02-14 | Release date: | 1998-03-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Molecular, biological, and preliminary structural analysis of recombinant bryodin 1, a ribosome-inactivating protein from the plant Bryonia dioica. Biochemistry, 36, 1997
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7NRF
| Crystal structure of E.coli BamA beta-barrel in complex with darobactin (crystal form 2) | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Darobactin, MAGNESIUM ION, ... | Authors: | Jakob, R.P, Kaur, H, Marzinek, J.K, Green, R, Imai, Y, Bolla, J, Robinson, C, Bond, P.J, Lewis, K, Maier, T, Hiller, S. | Deposit date: | 2021-03-03 | Release date: | 2021-04-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The antibiotic darobactin mimics a beta-strand to inhibit outer membrane insertase. Nature, 593, 2021
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7NRE
| Crystal structure of E.coli BamA beta-barrel in complex with darobactin (crystal form 1) | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Darobactin, MAGNESIUM ION, ... | Authors: | Jakob, R.P, Kaur, H, Marzinek, J.K, Green, R, Imai, Y, Bolla, J, Robinson, C, Bond, P.J, Lewis, K, Maier, T, Hiller, S. | Deposit date: | 2021-03-03 | Release date: | 2021-04-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The antibiotic darobactin mimics a beta-strand to inhibit outer membrane insertase. Nature, 593, 2021
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7NVR
| Human Mediator with RNA Polymerase II Pre-initiation complex | Descriptor: | CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ... | Authors: | Rengachari, S, Schilbach, S, Aibara, S, Cramer, P. | Deposit date: | 2021-03-15 | Release date: | 2021-05-05 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Structures of mammalian RNA polymerase II pre-initiation complexes. Nature, 594, 2021
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7OB1
| OLIGOPEPTIDASE B FROM S. PROTEOMACULANS WITH MODIFIED HINGE | Descriptor: | Oligopeptidase B, SPERMINE | Authors: | Petrenko, D.E, Nikolaeva, A.Y, Lazarenko, V.A, Dorovatovskiy, P.V, Vlaskina, A.V, Korzhenevskiy, D.A, Mikhailova, A.G, Rakitina, T.V, Timofeev, V.I. | Deposit date: | 2021-04-20 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | First Crystal Structure of Bacterial Oligopeptidase B in an Intermediate State: The Roles of the Hinge Region Modification and Spermine. Biology (Basel), 10, 2021
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3CL9
| Structure of bifunctional TcDHFR-TS in complex with MTX | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase (DHFR-TS), ... | Authors: | Schormann, N, Senkovich, O, Chattopadhyay, D. | Deposit date: | 2008-03-18 | Release date: | 2009-01-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function. Proteins, 73, 2008
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3CLX
| Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac005 | Descriptor: | (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide, Baculoviral IAP repeat-containing protein 4, ZINC ION | Authors: | Milani, M, Mastrangelo, E, Cossu, F. | Deposit date: | 2008-03-20 | Release date: | 2008-10-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Targeting the X-linked inhibitor of apoptosis protein through 4-substituted azabicyclo[5.3.0]alkane smac mimetics. Structure, activity, and recognition principles. J.Mol.Biol., 384, 2008
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3CO0
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4UZ3
| Crystal structure of the N-terminal LysM domains from the putative NlpC/P60 D,L endopeptidase from T. thermophilus bound to N-acetyl-chitohexaose | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, ... | Authors: | Wong, J.E.M.M, Blaise, M. | Deposit date: | 2014-09-04 | Release date: | 2015-01-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | An Intermolecular Binding Mechanism Involving Multiple Lysm Domains Mediates Carbohydrate Recognition by an Endopeptidase. Acta Crystallogr.,Sect.D, 71, 2015
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6PUI
| Structure of human MAIT A-F7 TCR in complex with human MR1-4'OH-Butyl-5-OP-U | Descriptor: | 6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, GLYCEROL, ... | Authors: | Awad, W, Keller, A.N, Rossjohn, J. | Deposit date: | 2019-07-18 | Release date: | 2020-02-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens. Nat.Immunol., 21, 2020
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4UVX
| Crystal structure of human tankyrase 2 in complex with 3-(4- chlorophenyl)-5-fluoro-1,2-dihydroisoquinolin-1-one | Descriptor: | 3-(4-chlorophenyl)-5-fluoroisoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | Deposit date: | 2014-08-08 | Release date: | 2015-07-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro. Bioorg.Med.Chem., 23, 2015
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4UVP
| Crystal structure of human tankyrase 2 in complex with 5-amino-3- ethyl-1,2-dihydroisoquinolin-1-one | Descriptor: | 5-amino-3-ethylisoquinolin-1(2H)-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2014-08-07 | Release date: | 2015-07-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro. Bioorg.Med.Chem., 23, 2015
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7VXX
| Zika virus NS2B/NS3 protease bZipro(C143S) in complex with 4-amino benzamidine | Descriptor: | P-AMINO BENZAMIDINE, Serine protease NS3, Serine protease subunit NS2B | Authors: | Xiong, Y.C, Cheng, F, Zhang, J.Y, Su, H.X, Hu, H.C, Zou, Y, Li, M.J, Xu, Y.C. | Deposit date: | 2021-11-13 | Release date: | 2022-09-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based design of a novel inhibitor of the ZIKA virus NS2B/NS3 protease. Bioorg.Chem., 128, 2022
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7VXY
| Zika virus NS2B/NS3 protease bZipro(C143S) in complex with D-RKOR | Descriptor: | Peptide inhibitor, Serine protease NS3, Serine protease subunit NS2B | Authors: | Xiong, Y.C, Cheng, F, Zhang, J.Y, Su, H.X, Hu, H.C, Zou, Y, Li, M.J, Xu, Y.C. | Deposit date: | 2021-11-13 | Release date: | 2022-09-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.901 Å) | Cite: | Structure-based design of a novel inhibitor of the ZIKA virus NS2B/NS3 protease. Bioorg.Chem., 128, 2022
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7O4J
| Yeast RNA polymerase II transcription pre-initiation complex (consensus) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, DNA-directed RNA polymerase II subunit RPB1, ... | Authors: | Schilbach, S, Aibara, S, Dienemann, C, Grabbe, F, Cramer, P. | Deposit date: | 2021-04-06 | Release date: | 2021-06-16 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structure of RNA polymerase II pre-initiation complex at 2.9 angstrom defines initial DNA opening. Cell, 184, 2021
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7O4I
| Yeast RNA polymerase II transcription pre-initiation complex with initial transcription bubble | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, DNA-directed RNA polymerase II subunit RPB1, ... | Authors: | Schilbach, S, Aibara, S, Dienemann, C, Grabbe, F, Cramer, P. | Deposit date: | 2021-04-06 | Release date: | 2021-06-16 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structure of RNA polymerase II pre-initiation complex at 2.9 angstrom defines initial DNA opening. Cell, 184, 2021
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7O75
| Yeast RNA polymerase II transcription pre-initiation complex with open promoter DNA | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, DNA-directed RNA polymerase II subunit RPB1, ... | Authors: | Schilbach, S, Aibara, S, Dienemann, C, Grabbe, F, Cramer, P. | Deposit date: | 2021-04-13 | Release date: | 2021-06-16 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structure of RNA polymerase II pre-initiation complex at 2.9 angstrom defines initial DNA opening. Cell, 184, 2021
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7O4L
| Yeast TFIIH in the expanded state within the pre-initiation complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, DNA-directed RNA polymerase II subunit RPB1, ... | Authors: | Schilbach, S, Aibara, S, Dienemann, C, Grabbe, F, Cramer, P. | Deposit date: | 2021-04-06 | Release date: | 2021-06-16 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure of RNA polymerase II pre-initiation complex at 2.9 angstrom defines initial DNA opening. Cell, 184, 2021
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3D9Z
| Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties | Descriptor: | 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Genis, C, Sippel, K.H, Case, N, Govindasamy, L, Agbandje-Mckenna, M, Mckenna, R. | Deposit date: | 2008-05-28 | Release date: | 2009-03-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Design of a carbonic anhydrase IX active-site mimic to screen inhibitors for possible anticancer properties Biochemistry, 48, 2009
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