2LOB
 
 | | PDZ Domain of CAL (Cystic Fibrosis Transmembrane Regulator-Associated Ligand) | | Descriptor: | Cystic fibrosis transmembrane conductance regulator, Golgi-associated PDZ and coiled-coil motif-containing protein | | Authors: | Piserchio, A, Fellows, A, Madden, D.R, Mierke, D.F. | | Deposit date: | 2012-01-20 | | Release date: | 2012-06-13 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Association of the cystic fibrosis transmembrane regulator with CAL: structural features and molecular dynamics.
Biochemistry, 44, 2005
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4HRT
 | | Scapharca tetrameric hemoglobin, unliganded | | Descriptor: | Globin-2 A chain, Hemoglobin B chain, PHOSPHATE ION, ... | | Authors: | Royer, W.E. | | Deposit date: | 2012-10-28 | | Release date: | 2012-12-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Tertiary and Quaternary Allostery in Tetrameric Hemoglobin from Scapharca inaequivalvis.
Biochemistry, 52, 2013
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6EJX
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2SPM
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2SPN
 | | A NOVEL SITE-DIRECTED MUTANT OF MYOGLOBIN WITH AN UNUSUALLY HIGH O2 AFFINITY AND LOW AUTOOXIDATION RATE | | Descriptor: | MYOGLOBIN, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Quillin, M.L, Arduini, R.M, Phillips Jr, G.N. | | Deposit date: | 1993-08-25 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A novel site-directed mutant of myoglobin with an unusually high O2 affinity and low autooxidation rate.
J.Biol.Chem., 267, 1992
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2SPO
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1IAD
 | | REFINED 1.8 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF ASTACIN, A ZINC-ENDOPEPTIDASE FROM THE CRAYFISH ASTACUS ASTACUS L. STRUCTURE DETERMINATION, REFINEMENT, MOLECULAR STRUCTURE AND COMPARISON TO THERMOLYSIN | | Descriptor: | ASTACIN | | Authors: | Gomis-Rueth, F.-X, Stoecker, W, Bode, W. | | Deposit date: | 1994-05-09 | | Release date: | 1994-08-31 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Refined 1.8 A X-ray crystal structure of astacin, a zinc-endopeptidase from the crayfish Astacus astacus L. Structure determination, refinement, molecular structure and comparison with thermolysin.
J.Mol.Biol., 229, 1993
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1IAC
 | | REFINED 1.8 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF ASTACIN, A ZINC-ENDOPEPTIDASE FROM THE CRAYFISH ASTACUS ASTACUS L. STRUCTURE DETERMINATION, REFINEMENT, MOLECULAR STRUCTURE AND COMPARISON WITH THERMOLYSIN | | Descriptor: | ASTACIN, MERCURY (II) ION | | Authors: | Gomis-Rueth, F.-X, Stoecker, W, Bode, W. | | Deposit date: | 1994-05-09 | | Release date: | 1994-08-31 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Refined 1.8 A X-ray crystal structure of astacin, a zinc-endopeptidase from the crayfish Astacus astacus L. Structure determination, refinement, molecular structure and comparison with thermolysin.
J.Mol.Biol., 229, 1993
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4BSQ
 | | MOUSE CATHEPSIN S WITH COVALENT LIGAND | | Descriptor: | (1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide, CATHEPSIN S, SULFATE ION | | Authors: | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Hilpert, H. | | Deposit date: | 2013-06-11 | | Release date: | 2013-11-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds.
J.Med.Chem., 56, 2013
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1R5K
 | | Human Estrogen Receptor alpha Ligand-Binding Domain In Complex With GW5638 | | Descriptor: | (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID, Estrogen receptor | | Authors: | Wu, Y.-L, Yang, X, Ren, Z, McDonnell, D.P, Norris, J.D, Willson, T.M, Greene, G.L. | | Deposit date: | 2003-10-10 | | Release date: | 2004-11-23 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for an unexpected mode of SERM-mediated ER antagonism.
Mol.Cell, 18, 2005
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4I3K
 | | Crystal structure of a metabolic reductase with 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one | | Descriptor: | 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Zheng, B, Yao, Y, Liu, Z, Deng, L, Anglin, J.L, Jiang, H, Prasad, B.V.V, Song, Y. | | Deposit date: | 2012-11-26 | | Release date: | 2013-05-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.3056 Å) | | Cite: | Crystallographic Investigation and Selective Inhibition of Mutant Isocitrate Dehydrogenase.
ACS Med Chem Lett, 4, 2013
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4XAS
 | | mGluR2 ECD ligand complex | | Descriptor: | (1R,4S,5S,6S)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cyclopropane]-4,6-dicarboxylic acid, Metabotropic glutamate receptor 2 | | Authors: | Clawson, D.K. | | Deposit date: | 2014-12-15 | | Release date: | 2015-02-04 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures.
J.Med.Chem., 58, 2015
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6E80
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5IWG
 | | HDAC2 WITH LIGAND BRD4884 | | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Steinbacher, S. | | Deposit date: | 2016-03-22 | | Release date: | 2016-08-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
Bioorg.Med.Chem., 24, 2016
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2ZKG
 | | Crystal structure of unliganded SRA domain of mouse Np95 | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase UHRF1 | | Authors: | Arita, K, Ariyoshi, M, Tochio, H, Nakamura, Y, Shirakawa, M. | | Deposit date: | 2008-03-19 | | Release date: | 2008-09-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Recognition of hemi-methylated DNA by the SRA protein UHRF1 by a base-flipping mechanism
Nature, 455, 2008
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1QUJ
 | | PHOSPHATE-BINDING PROTEIN MUTANT WITH ASP 137 REPLACED BY GLY COMPLEX WITH CHLORINE AND PHOSPHATE | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, PHOSPHATE-BINDING PROTEIN | | Authors: | Yao, N, Choudhary, A, Ledvina, P.S, Quiocho, F.A. | | Deposit date: | 1995-11-11 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Modulation of a salt link does not affect binding of phosphate to its specific active transport receptor.
Biochemistry, 35, 1996
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1QUL
 | | PHOSPHATE-BINDING PROTEIN MUTANT WITH ASP 137 REPLACED BY THR COMPLEX WITH CHLORINE AND PHOSPHATE | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, PHOSPHATE-BINDING PROTEIN | | Authors: | Yao, N, Choudhary, A, Ledvina, P.S, Quiocho, F.A. | | Deposit date: | 1995-11-11 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Modulation of a salt link does not affect binding of phosphate to its specific active transport receptor.
Biochemistry, 35, 1996
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1QUK
 | | PHOSPHATE-BINDING PROTEIN MUTANT WITH ASP 137 REPLACED BY ASN COMPLEX WITH PHOSPHATE | | Descriptor: | PHOSPHATE ION, PHOSPHATE-BINDING PROTEIN | | Authors: | Yao, N, Choudhary, A, Ledvina, P.S, Quiocho, F.A. | | Deposit date: | 1995-11-11 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Modulation of a salt link does not affect binding of phosphate to its specific active transport receptor.
Biochemistry, 35, 1996
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1AX9
 | | ACETYLCHOLINESTERASE COMPLEXED WITH EDROPHONIUM, LAUE DATA | | Descriptor: | ACETYLCHOLINESTERASE, EDROPHONIUM ION | | Authors: | Raves, M.L, Ravelli, R.B.G, Sussman, J.L, Harel, M, Silman, I. | | Deposit date: | 1997-11-03 | | Release date: | 1998-02-11 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Static Laue diffraction studies on acetylcholinesterase.
Acta Crystallogr.,Sect.D, 54, 1998
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6VS9
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3M14
 | | Carbonic Anhydrase II in complex with novel sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide, ... | | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G, Sandner, N.U. | | Deposit date: | 2010-03-04 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structural investigation and inhibitor studies on Carbonic Anhydrase II
To be Published
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6VV7
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB136 | | Descriptor: | 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Ribeiro, J.A, Dias, M.V.B, Chavez-Pacheco, S.M. | | Deposit date: | 2020-02-17 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
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6VS5
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (fragment 1) | | Descriptor: | 5-methyl-1-phenyl-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Ribeiro, J.A, Tyrakis, P, Blundell, T, Dias, M.V.B. | | Deposit date: | 2020-02-10 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.758 Å) | | Cite: | Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
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6VVB
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with 6-methyl-5-(4-phenylthiazol-2-yl)-2- (trifluoromethyl)nicotinic acid (fragment 10) | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid, Dihydrofolate reductase, ... | | Authors: | Tyrakis, P, Dias, M.V.B. | | Deposit date: | 2020-02-17 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
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8VW5
 | | Crystal structure of Cbl-b TKB bound to compound 2 | | Descriptor: | CALCIUM ION, E3 ubiquitin-protein ligase CBL-B, MAGNESIUM ION, ... | | Authors: | Yu, C, Murray, J, Hsu, P.L. | | Deposit date: | 2024-01-31 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding.
Acs Med.Chem.Lett., 15, 2024
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