3VQ4
| Fragments bound to HIV-1 integrase | Descriptor: | (5-phenyl-1,2-oxazol-3-yl)methanol, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-20 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
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4AIP
| The FrpB iron transporter from Neisseria meningitidis (F3-3 variant) | Descriptor: | 3,6,9,12,15-PENTAOXATRICOSAN-1-OL, FE-REGULATED PROTEIN B, GLUTAMIC ACID | Authors: | Saleem, M, Prince, S.M, Derrick, J.P. | Deposit date: | 2012-02-11 | Release date: | 2013-01-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Use of a Molecular Decoy to Segregate Transport from Antigenicity in the Frpb Iron Transporter from Neisseria Meningitidis Plos One, 8, 2013
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3VQW
| Crystal structure of the SeMet substituted catalytic domain of pyrrolysyl-tRNA synthetase | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Pyrrolysine--tRNA ligase | Authors: | Yanagisawa, T, Sumida, T, Ishii, R, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2012-04-01 | Release date: | 2013-01-02 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A novel crystal form of pyrrolysyl-tRNA synthetase reveals the pre- and post-aminoacyl-tRNA synthesis conformational states of the adenylate and aminoacyl moieties and an asparagine residue in the catalytic site Acta Crystallogr.,Sect.D, 69, 2013
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4ALL
| Crystal structure of S. aureus FabI in complex with NADP and triclosan (P212121) | Descriptor: | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TRICLOSAN | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Kisker, C. | Deposit date: | 2012-03-04 | Release date: | 2012-05-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality Structure, 20, 2012
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3VKD
| Crystal structure of MoeO5 soaked with 3-phosphoglycerate | Descriptor: | (2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid, MAGNESIUM ION, MoeO5, ... | Authors: | Ren, F, Ko, T.-P, Huang, C.-H, Guo, R.-T. | Deposit date: | 2011-11-12 | Release date: | 2012-05-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Insights into the mechanism of the antibiotic-synthesizing enzyme MoeO5 from crystal structures of different complexes Angew.Chem.Int.Ed.Engl., 51, 2012
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3VQ6
| HIV-1 IN core domain in complex with (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol | Descriptor: | (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-20 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
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3VQY
| Crystal structure of the catalytic domain of pyrrolysyl-tRNA synthetase in complex with BocLys and AMPPNP (form 2) | Descriptor: | MAGNESIUM ION, N~6~-(tert-butoxycarbonyl)-L-lysine, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Yanagisawa, T, Sumida, T, Ishii, R, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2012-04-02 | Release date: | 2013-01-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A novel crystal form of pyrrolysyl-tRNA synthetase reveals the pre- and post-aminoacyl-tRNA synthesis conformational states of the adenylate and aminoacyl moieties and an asparagine residue in the catalytic site Acta Crystallogr.,Sect.D, 69, 2013
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3V8W
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4AHH
| R31K - Angiogenin mutants and amyotrophic lateral sclerosis - a biochemical and biological analysis | Descriptor: | ANGIOGENIN, L(+)-TARTARIC ACID | Authors: | Thiyagarajan, N, Ferguson, R, Saha, S, Pham, T, Subramanian, V, Acharya, K.R. | Deposit date: | 2012-02-06 | Release date: | 2012-10-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.498 Å) | Cite: | Structural and Molecular Insights Into the Mechanism of Action of Human Angiogenin-Als Variants in Neurons. Nat.Commun., 3, 2012
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4APY
| Ethylene glycol-bound form of P450 CYP125A3 from Mycobacterium smegmatis | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, P450 HEME-THIOLATE PROTEIN, ... | Authors: | Frank, D.J, Garcia Fernandez, E, Kells, P.M, Garcia Lopez, J.L, Podust, L.M, Ortiz de Montellano, P.R. | Deposit date: | 2012-04-09 | Release date: | 2013-02-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Highly Conserved Mycobacterial Cholesterol Catabolic Pathway. Environ.Microbiol., 15, 2013
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4BVE
| CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THIOALKYLIMIDATE FORMED FROM THIO-ACETYL-LYSINE ACS2-PEPTIDE | Descriptor: | 1,2-ETHANEDIOL, ACETYL-COENZYME A SYNTHETASE 2-LIKE, MITOCHONDRIAL, ... | Authors: | Gertz, M, Weyand, M, Steegborn, C. | Deposit date: | 2013-06-25 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.USA, 110, 2013
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3VK5
| Crystal structure of MoeO5 in complex with its product FPG | Descriptor: | (2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid, MAGNESIUM ION, MoeO5 | Authors: | Ren, F, Ko, T.-P, Huang, C.-H, Guo, R.-T. | Deposit date: | 2011-11-08 | Release date: | 2012-05-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Insights into the mechanism of the antibiotic-synthesizing enzyme MoeO5 from crystal structures of different complexes Angew.Chem.Int.Ed.Engl., 51, 2012
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4CDD
| Human DPP1 in complex with (2S)-N-((1S)-1-cyano-2-(4-(4-cyanophenyl) phenyl)ethyl)piperidine-2-carboxamide | Descriptor: | (2S)-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]PIPERIDINE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | Deposit date: | 2013-10-31 | Release date: | 2014-03-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate. J.Med.Chem., 57, 2014
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4CA4
| Crystal structure of FimH lectin domain with the Tyr48Ala mutation, in complex with heptyl alpha-D-mannopyrannoside | Descriptor: | FIMH, heptyl alpha-D-mannopyranoside | Authors: | Rabbani, S, Bouckaert, J, Zalewski, A, Preston, R, Eid, S, Thompson, A, Puorger, C, Glockshuber, R, Ernst, B. | Deposit date: | 2013-10-06 | Release date: | 2014-10-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Mutation of Tyr137 of the universal Escherichia coli fimbrial adhesin FimH relaxes the tyrosine gate prior to mannose binding. IUCrJ, 4, 2017
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3VQE
| HIV-1 IN core domain in complex with [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol | Descriptor: | CADMIUM ION, CHLORIDE ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-21 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
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3VQC
| HIV-1 IN core domain in complex with (5-METHYL-3-PHENYL-1,2-OXAZOL-4-YL)METHANOL | Descriptor: | (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-21 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
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3VQV
| Crystal structure of the catalytic domain of pyrrolysyl-tRNA synthetase in complex with AMPPNP (re-refined) | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Pyrrolysine--tRNA ligase | Authors: | Yanagisawa, T, Sumida, T, Ishii, R, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2012-04-01 | Release date: | 2013-01-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A novel crystal form of pyrrolysyl-tRNA synthetase reveals the pre- and post-aminoacyl-tRNA synthesis conformational states of the adenylate and aminoacyl moieties and an asparagine residue in the catalytic site Acta Crystallogr.,Sect.D, 69, 2013
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3SY7
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3T3V
| Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-87 | Descriptor: | 1,2-ETHANEDIOL, 3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1 | Authors: | Larson, E.T, Merritt, E.A. | Deposit date: | 2011-07-25 | Release date: | 2012-03-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1. J.Med.Chem., 55, 2012
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3T0M
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4CDE
| Human DPP1 in complex with 4-amino-N-((1S)-1-cyano-2-(4-(4- cyanophenyl)phenyl)ethyl)tetrahydropyran-4-carboxamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE, CHLORIDE ION, ... | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | Deposit date: | 2013-10-31 | Release date: | 2014-03-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate. J.Med.Chem., 57, 2014
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4BZ8
| Crystal structure of Schistosoma mansoni HDAC8 complexed with J1038 | Descriptor: | (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxamic acid, HISTONE DEACETYLASE 8, POTASSIUM ION, ... | Authors: | Marek, M, Romier, C. | Deposit date: | 2013-07-24 | Release date: | 2013-08-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni. Plos Pathog., 9, 2013
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3T3N
| Molecular basis for the recognition and cleavage of RNA (UUCCGU) by the bifunctional 5'-3' exo/endoribonuclease RNase J | Descriptor: | Metal dependent hydrolase, O2'methyl-RNA, ZINC ION | Authors: | Dorleans, A, Li de la Sierra-Gallay, I, Piton, J, Zig, L, Gilet, L, Putzer, H, Condon, C. | Deposit date: | 2011-07-25 | Release date: | 2011-10-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.09 Å) | Cite: | Molecular Basis for the Recognition and Cleavage of RNA by the Bifunctional 5'-3' Exo/Endoribonuclease RNase J. Structure, 19, 2011
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3T4L
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3SOK
| Dichelobacter nodosus pilin FimA | Descriptor: | Fimbrial protein | Authors: | Arvai, A.S, Craig, L, Hartung, S, Wood, T, Kolappan, S, Shin, D.S, Tainer, J.A. | Deposit date: | 2011-06-30 | Release date: | 2011-11-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Ultrahigh Resolution and Full-length Pilin Structures with Insights for Filament Assembly, Pathogenic Functions, and Vaccine Potential. J.Biol.Chem., 286, 2011
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