3WTI
 
 | | Crystal Structure of Lymnaea stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Clothianidin | | Descriptor: | 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine, Acetylcholine-binding protein | | Authors: | Okajima, T, Ihara, M, Yamashita, A, Oda, T, Matsuda, K. | | Deposit date: | 2014-04-11 | | Release date: | 2015-02-04 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Studies on an acetylcholine binding protein identify a basic residue in loop G on the beta 1 strand as a new structural determinant of neonicotinoid actions
Mol.Pharmacol., 86, 2014
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2ZJV
 | | Crystal Structure of Lymnaea stagnalis Acetylcholine Binding Protein (Ls-AChBP) Complexed with Clothianidin | | Descriptor: | 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine, Acetylcholine-binding protein | | Authors: | Okajima, T, Ihara, M, Yamashita, A, Oda, T, Morimoto, T, Matsuda, K. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structures of Lymnaea stagnalis AChBP in complex with neonicotinoid insecticides imidacloprid and clothianidin
Invert.Neurosci., 8, 2008
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2Q1Q
 | | Carbonic anhydrase inhibitors. Interaction of the antiepileptic drug sulthiame with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies | | Descriptor: | Carbonic anhydrase 2, MERCURY (II) ION, SULTHIAME, ... | | Authors: | Temperini, C, Innocenti, A, Mastrolorenzo, A, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2007-05-25 | | Release date: | 2007-09-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Carbonic anhydrase inhibitors. Interaction of the antiepileptic drug sulthiame with twelve mammalian isoforms: Kinetic and X-ray crystallographic studies.
Bioorg.Med.Chem.Lett., 17, 2007
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3AUV
 | | Predicting Amino Acid Preferences in the Complementarity Determining Regions of an Antibody-Antigen Recognition Interface | | Descriptor: | sc-dsFv derived from the G6-Fab | | Authors: | Yu, C.M, Peng, H.P, Chen, I.C, Lee, Y.C, Chen, J.B, Tsai, K.C, Chen, C.T, Chang, J.Y, Yang, E.W, Hsu, P.C, Jian, J.W, Hsu, H.J, Chang, H.J, Hsu, W.L, Huang, K.F, Ma, A.C, Yang, A.S. | | Deposit date: | 2011-02-16 | | Release date: | 2012-02-22 | | Last modified: | 2012-04-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rationalization and design of the complementarity determining region sequences in an antibody-antigen recognition interface
Plos One, 7, 2012
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3WTH
 | | Crystal Structure of Lymnaea stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid | | Descriptor: | (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine, Acetylcholine-binding protein | | Authors: | Okajima, T, Ihara, M, Yamashita, A, Oda, T, Matsuda, K. | | Deposit date: | 2014-04-11 | | Release date: | 2015-02-04 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Studies on an acetylcholine binding protein identify a basic residue in loop G on the beta 1 strand as a new structural determinant of neonicotinoid actions
Mol.Pharmacol., 86, 2014
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2Q72
 | | Crystal Structure Analysis of LeuT complexed with L-leucine, sodium, and imipramine | | Descriptor: | 3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE, LEUCINE, SODIUM ION, ... | | Authors: | Singh, S.K, Yamashita, A, Gouaux, E. | | Deposit date: | 2007-06-05 | | Release date: | 2007-08-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Antidepressant binding site in a bacterial homologue of neurotransmitter transporters.
Nature, 448, 2007
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2Q6H
 | | Crystal Structure Analysis of LeuT complexed with L-leucine, sodium, and clomipramine | | Descriptor: | 3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE, LEUCINE, SODIUM ION, ... | | Authors: | Singh, S.K, Yamashita, A, Gouaux, E. | | Deposit date: | 2007-06-05 | | Release date: | 2007-08-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Antidepressant binding site in a bacterial homologue of neurotransmitter transporters.
Nature, 448, 2007
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2QB4
 | | Crystal Structure Analysis of LeuT complexed with L-leucine, sodium and desipramine | | Descriptor: | 3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE, LEUCINE, SODIUM ION, ... | | Authors: | Singh, S.K, Yamashita, A, Gouaux, E. | | Deposit date: | 2007-06-15 | | Release date: | 2007-08-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Antidepressant binding site in a bacterial homologue of neurotransmitter transporters.
Nature, 448, 2007
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2LM3
 | | Structure of the rhesus monkey TRIM5alpha PRYSPRY domain | | Descriptor: | Tripartite motif-containing protein 5 | | Authors: | Biris, N, Yang, Y, Taylor, A.B, Tomashevski, A, Guo, M, Hart, P.J, Diaz-Griffero, F, Ivanov, D.N. | | Deposit date: | 2011-11-21 | | Release date: | 2012-08-08 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of the rhesus monkey TRIM5alpha PRYSPRY domain, the HIV capsid recognition module.
Proc.Natl.Acad.Sci.USA, 109, 2012
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1N7L
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2P83
 | | Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 | | Descriptor: | Beta-secretase 1, N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE, PHOSPHATE ION | | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | | Deposit date: | 2007-03-21 | | Release date: | 2007-06-19 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Potent and selective isophthalamide S(2) hydroxyethylamine inhibitors of BACE1.
Bioorg.Med.Chem.Lett., 17, 2007
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2O7U
 | | Crystal structure of K206E/K296E mutant of the N-terminal half molecule of human transferrin | | Descriptor: | CARBONATE ION, FE (III) ION, Serotransferrin | | Authors: | Baker, H.M, Nurizzo, D, Mason, A.B, Baker, E.N. | | Deposit date: | 2006-12-11 | | Release date: | 2007-01-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structures of two mutants that probe the role in iron release of the dilysine pair in the N-lobe of human transferrin.
Acta Crystallogr.,Sect.D, 63, 2007
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6AHE
 | | Crystal structure of enoyl-ACP reductase from Acinetobacter baumannii in complex with NAD and AFN-1252 | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Rani, S.T, Nataraj, V, Laxminarasimhan, A, Thomas, A, Krishnamurthy, N. | | Deposit date: | 2018-08-17 | | Release date: | 2019-08-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Ternary complex formation of AFN-1252 with Acinetobacter baumannii FabI and NADH: Crystallographic and biochemical studies.
Chem.Biol.Drug Des., 96, 2020
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4OU0
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5OE0
 | | CRYSTAL STRUCTURE OF THE BETA-LACTAMASE OXA-181 | | Descriptor: | Beta-lactamase, CHLORIDE ION, SULFATE ION | | Authors: | Lund, B.A, Carlsen, T.J.O, Leiros, H.K.S, Thomassen, A.M. | | Deposit date: | 2017-07-07 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.0500083 Å) | | Cite: | Structure, activity and thermostability investigations of OXA-163, OXA-181 and OXA-245 using biochemical analysis, crystal structures and differential scanning calorimetry analysis.
Acta Crystallogr F Struct Biol Commun, 73, 2017
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3HVL
 | | Tethered PXR-LBD/SRC-1p complexed with SR-12813 | | Descriptor: | Pregnane X receptor, Linker, Steroid receptor coactivator 1, ... | | Authors: | Lesburg, C.A, Wang, W, Prosise, W.W, Chen, J, Taremi, S.S, Le, H.V, Madison, V, Cui, X, Thomas, A, Cheng, K.C. | | Deposit date: | 2009-06-16 | | Release date: | 2009-08-04 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Construction and characterization of a fully active PXR/SRC-1 tethered protein with increased stability
Protein Eng.Des.Sel., 21, 2008
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3HYG
 | | Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound | | Descriptor: | (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide, A disintegrin and metalloproteinase with thrombospondin motifs 5, CALCIUM ION, ... | | Authors: | Shieh, H.-S, Williams, J.M, Caspers, N, Mathis, K.J, Tortorella, M.D, Tomasselli, A. | | Deposit date: | 2009-06-22 | | Release date: | 2009-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
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2O84
 | | Crystal structure of K206E mutant of N-lobe human transferrin | | Descriptor: | CARBONATE ION, FE (III) ION, POTASSIUM ION, ... | | Authors: | Baker, H.M, Nurizzo, D, Mason, A.B, Baker, E.N. | | Deposit date: | 2006-12-12 | | Release date: | 2007-01-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structures of two mutants that probe the role in iron release of the dilysine pair in the N-lobe of human transferrin.
Acta Crystallogr.,Sect.D, 63, 2007
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3HY7
 | | Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with Marimastat | | Descriptor: | (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, A disintegrin and metalloproteinase with thrombospondin motifs 5, CALCIUM ION, ... | | Authors: | Shieh, H.-S, Williams, J.M, Caspers, N, Mathis, K.J, Tortorella, M.D, Tomasselli, A. | | Deposit date: | 2009-06-22 | | Release date: | 2009-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
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3HY9
 | | Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound | | Descriptor: | (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide, CALCIUM ION, Catalytic Domain of ADAMTS-5, ... | | Authors: | Shieh, H.-S, Williams, J.M, Caspers, N, Mathis, K.J, Tortorella, M.D, Tomasselli, A. | | Deposit date: | 2009-06-22 | | Release date: | 2009-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
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3KJF
 | | Caspase 3 Bound to a covalent inhibitor | | Descriptor: | (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-3 | | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | | Deposit date: | 2009-11-03 | | Release date: | 2010-08-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
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3KJN
 | | Caspase 8 bound to a covalent inhibitor | | Descriptor: | (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Caspase-8 | | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | | Deposit date: | 2009-11-03 | | Release date: | 2010-08-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
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3KJQ
 | | Caspase 8 with covalent inhibitor | | Descriptor: | (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-8 | | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | | Deposit date: | 2009-11-03 | | Release date: | 2010-08-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
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6AH9
 | | Crystal structure of enoyl-ACP reductase from Acinetobacter baumannii in complex with NAD and Triclosan | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN | | Authors: | Rani, S.T, Nataraj, V, Laxminarasimhan, A, Thomas, A, Krishnamurthy, N. | | Deposit date: | 2018-08-17 | | Release date: | 2019-08-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal structure of enoyl-ACP reductase from Acinetobacter baumannii in complex with NAD and Triclosan
To Be Published
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5X7D
 | | Structure of beta2 adrenoceptor bound to carazolol and an intracellular allosteric antagonist | | Descriptor: | (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol, 1,4-BUTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Liu, X, Ahn, S, Kahsai, A.W, Meng, K.-C, Latorraca, N.R, Pani, B, Venkatakrishnan, A.J, Masoudi, A, Weis, W.I, Dror, R.O, Chen, X, Lefkowitz, R.J, Kobilka, B.K. | | Deposit date: | 2017-02-25 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.703 Å) | | Cite: | Mechanism of intracellular allosteric beta 2AR antagonist revealed by X-ray crystal structure.
Nature, 548, 2017
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