2G2S
 
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5DHU
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a novel inhibitor | | Descriptor: | 5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Paoletti, J, Assairi, L, Huteau, V, Pochet, S, Labesse, G. | | Deposit date: | 2015-08-31 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | 8-Thioalkyl-adenosine derivatives inhibit Listeria monocytogenes NAD kinase through a novel binding mode.
Eur.J.Med.Chem., 124, 2016
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2XIX
 | | Protein kinase Pim-1 in complex with fragment-1 from crystallographic fragment screen | | Descriptor: | 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | | Deposit date: | 2010-07-01 | | Release date: | 2011-02-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
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4U82
 | | Structure of S. aureus undecaprenyl diphosphate synthase in complex with FSPP and sulfate | | Descriptor: | Isoprenyl transferase, MAGNESIUM ION, S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE, ... | | Authors: | Zhu, W, Oldfield, E. | | Deposit date: | 2014-07-31 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Antibacterial drug leads: DNA and enzyme multitargeting.
J.Med.Chem., 58, 2015
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2XBY
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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5DIA
 | | PIM1 in complex with Cpd36 ((1S,3S)-N1-(6-(5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)cyclohexane-1,3-diamine) | | Descriptor: | (1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H. | | Deposit date: | 2015-08-31 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.964 Å) | | Cite: | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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8RIT
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2XJ2
 | | Protein kinase Pim-1 in complex with small molecule inhibitor | | Descriptor: | (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | | Deposit date: | 2010-07-01 | | Release date: | 2011-02-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
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8RAJ
 | | NMR structure of PKS docking domains | | Descriptor: | Beta-ketoacyl synthase, Trimethylamine monooxygenase | | Authors: | Scat, S, Weissman, K.J, Chagot, B. | | Deposit date: | 2023-12-01 | | Release date: | 2024-06-05 | | Method: | SOLUTION NMR | | Cite: | Insights into docking in megasynthases from investigation of the toblerol trans-AT polyketide synthase: many alpha-helical means to an end
Rsc Chem Biol, 2024
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8DV3
 | | Crystal structure of human CD1b presenting Phosphatidylinositol C34:1 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Farquhar, R, Rossjohn, J, Shahine, A. | | Deposit date: | 2022-07-28 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | alpha beta T-cell receptor recognition of self-phosphatidylinositol presented by CD1b.
J.Biol.Chem., 299, 2023
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2XBA
 | | Structure of Human Anaplastic Lymphoma Kinase in complex with PHA- E429 | | Descriptor: | 5-[(2R)-2-hydroxy-2-phenylacetyl]-3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}amino)-1,6-dihydropyrrolo[3,4-c]pyrazol-5-ium, ALK TYROSINE KINASE RECEPTOR | | Authors: | Bossi, R.T, Saccardo, M.B, Ardini, E, Menichincheri, M, Rusconi, L, Magnaghi, P, Orsini, P, Fogliatto, G, Bertrand, J.A. | | Deposit date: | 2010-04-08 | | Release date: | 2010-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structures of Anaplastic Lymphoma Kinase in Complex with ATP Competitive Inhibitors.
Biochemistry, 49, 2010
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2XU4
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | | Authors: | Banner, D.W, Benz, J.M, Haap, W. | | Deposit date: | 2010-10-14 | | Release date: | 2011-01-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
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2XBX
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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5D47
 | | Crystal Structure of FABP4 in complex with 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl] propanoic acid | | Descriptor: | 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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4TVR
 | | Tandem Tudor and PHD domains of UHRF2 | | Descriptor: | E3 ubiquitin-protein ligase UHRF2, UNKNOWN ATOM OR ION, ZINC ION | | Authors: | Walker, J.R, Dong, A, Zhang, Q, Ong, M, Duan, S, Li, Y, Bountra, C, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Tong, Y, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-27 | | Release date: | 2015-06-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structure of the Tandem Tudor and PHD domains of UHRF2
To be published
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2XBW
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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2Y1Z
 | | Human alphaB Crystallin ACD R120G | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ALPHA-CRYSTALLIN B CHAIN | | Authors: | Clark, A.R, Bagneris, C, Naylor, C.E, Keep, N.H, Slingsby, C. | | Deposit date: | 2010-12-10 | | Release date: | 2011-03-02 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of R120G Disease Mutant of Human Alphab-Crystallin Domain Dimer Shows Closure of a Groove
J.Mol.Biol., 408, 2011
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2XSL
 | | The crystal structure of a Thermus thermophilus tRNAGly acceptor stem microhelix at 1.6 Angstroem resolution | | Descriptor: | 5'-R(*CP*UP*CP*CP*CP*GP*C)-3', 5'-R(*GP*CP*GP*GP*GP*AP*G)-3' | | Authors: | Oberthuer, D, Eichert, A, Erdmann, V.A, Fuerste, J.P, Betzel, C, Foerster, C. | | Deposit date: | 2010-10-29 | | Release date: | 2011-08-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | The Crystal Structure of a Thermus Thermophilus tRNA(Gly) Acceptor Stem Microhelix at 1.6 A Resolution.
Biochem.Biophys.Res.Commun., 404, 2011
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8RA0
 | | Crystal structure of CysF | | Descriptor: | AMP-dependent synthetase, CITRATE ANION, TETRAETHYLENE GLYCOL | | Authors: | Levy, C.W. | | Deposit date: | 2023-11-30 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Cryptic enzymatic assembly of peptides armed with beta-lactone warheads.
Nat.Chem.Biol., 2024
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2XXD
 | | HCV-JFH1 NS5B polymerase structure at 1.9 angstrom | | Descriptor: | PHOSPHATE ION, RNA-DIRECTED RNA POLYMERASE | | Authors: | Caillet-Saguy, C, Bressanelli, S. | | Deposit date: | 2010-11-10 | | Release date: | 2011-01-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | A Comprehensive Structure-Function Comparison of Hepatitis C Virus Strains Jfh1 and J6 Polymerases Reveals a Key Residue Stimulating Replication in Cell Culture Across Genotypes.
J.Virol., 85, 2011
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2XC5
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-3-FLUORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | | Deposit date: | 2010-04-16 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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8RF2
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 1E7 refined against the anomalous diffraction data | | Descriptor: | 1-benzothiophen-5-amine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RPK
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2XIY
 | | Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen | | Descriptor: | 2-HYDROXYMETHYL-BENZOIMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | | Deposit date: | 2010-07-01 | | Release date: | 2011-02-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
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8RBM
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