3MQE
 
 | | Structure of SC-75416 bound at the COX-2 active site | | Descriptor: | (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-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, ... | | Authors: | Wang, J.L, Limburg, D, Graneto, M.J, Springer, J, Rogier, J, Kiefer, J.R. | | Deposit date: | 2010-04-28 | | Release date: | 2010-10-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
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4H1S
 | | Crystal Structure of a Truncated Soluble form of Human CD73 with Ecto-5'-Nucleotidase activity | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, PHOSPHATE ION, ... | | Authors: | Heuts, D.P, Weissenborn, M.J, Olkhov, R.V, Shaw, A.M, Levy, C.W, Scrutton, N.S. | | Deposit date: | 2012-09-11 | | Release date: | 2012-10-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of a soluble form of human CD73 with ecto-5'-nucleotidase activity.
Chembiochem, 13, 2012
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4WSG
 | | Crystal Structure of Soluble WR PIV5 F-GCNt | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fusion glycoprotein F0 | | Authors: | Poor, T.A, Song, A.S, Welch, B.D, Kors, C.A, Jardetzky, T.S, Lamb, R.A. | | Deposit date: | 2014-10-27 | | Release date: | 2015-01-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal Structure of Soluble WR PIV5 F-GCNt
J.Virol., 89, 2015
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4V44
 | | E. COLI (lacZ) BETA-GALACTOSIDASE IN COMPLEX WITH 2-F-LACTOSE | | Descriptor: | 2-deoxy-2-fluoro-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, Beta-Galactosidase, MAGNESIUM ION, ... | | Authors: | Juers, D.H, McCarter, J.D, Withers, S.G, Matthews, B.W. | | Deposit date: | 2001-09-13 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A Structural View of the Action of Escherichia Coli (Lacz) Beta-Galactosidase
Biochemistry, 40, 2001
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7ZKO
 | | X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form delta | | Descriptor: | 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate, 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | | Authors: | Troisi, R, Sica, F. | | Deposit date: | 2022-04-13 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers.
Mol Ther Nucleic Acids, 30, 2022
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7ZKL
 | | X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form alpha | | Descriptor: | (2S)-2-hydroxybutanedioic acid, 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate, 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate, ... | | Authors: | Troisi, R, Sica, F. | | Deposit date: | 2022-04-13 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers.
Mol Ther Nucleic Acids, 30, 2022
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5HRA
 | | Crystal structure of an aspartate/glutamate racemase in complex with D-aspartate | | Descriptor: | D-ASPARTIC ACID, aspartate/glutamate racemase | | Authors: | Liu, X, Gao, F, Ma, Y, Liu, S, Cui, Y, Yuan, Z, Kang, X. | | Deposit date: | 2016-01-23 | | Release date: | 2016-04-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.597 Å) | | Cite: | Crystal structure and molecular mechanism of an aspartate/glutamate racemase from Escherichia coli O157
Febs Lett., 590, 2016
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3V52
 | | Structure of a monoclonal antibody complexed with its MHC-I antigen | | Descriptor: | 1,2-ETHANEDIOL, ANTI-MHC-I MONOCLONAL ANTIBODY, 64-3-7 H CHAIN, ... | | Authors: | Mage, M.G, Dolan, M.A, Wang, R, Boyd, L.F, Revilleza, M.J, Robinson, H, Natarajan, K, Myers, N.B, Hansen, T.H, Margulies, D.H. | | Deposit date: | 2011-12-15 | | Release date: | 2012-07-25 | | Last modified: | 2012-08-01 | | Method: | X-RAY DIFFRACTION (1.697 Å) | | Cite: | The Peptide-receptive transition state of MHC class I molecules: insight from structure and molecular dynamics.
J.Immunol., 189, 2012
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4WEB
 | | Structure of the core ectodomain of the hepatitis C virus envelope glycoprotein 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FORMAMIDE, Mouse Fab Heavy Chain, ... | | Authors: | Khan, A.G, Whidby, J, Miller, M.T, Scarborough, H, Zatorski, A.V, Cygan, A, Price, A.A, Yost, S.A, Bohannon, C.D, Jacob, J, Grakoui, A, Marcotrigiano, J. | | Deposit date: | 2014-09-09 | | Release date: | 2014-12-17 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of the core ectodomain of the hepatitis C virus envelope glycoprotein 2.
Nature, 509, 2014
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5O6N
 | | High pressure flash cooled concanavalin A | | Descriptor: | CALCIUM ION, CHLORIDE ION, Concanavalin-A,Concanavalin-A, ... | | Authors: | Thielmann, Y, Quirnheim Pais, D. | | Deposit date: | 2017-06-07 | | Release date: | 2017-12-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | A standardized technique for high-pressure cooling of protein crystals.
Acta Crystallogr D Struct Biol, 73, 2017
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7T47
 | | KRAS G12D (GppCp) with MRTX-1133 | | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol, ACETATE ION, GLYCEROL, ... | | Authors: | Thomas, N.C, Gunn, R.J, Lawson, J.D, Wang, X, Matthew, M.A. | | Deposit date: | 2021-12-09 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | A Non-covalent KRASG12D Allele Specific Inhibitor Demonstrates Potent Inhibition of KRAS-dependent Signaling and Regression of KRASG12D-mutant Tumors
Nature, 2022
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5IA3
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with PD173955 | | Descriptor: | 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | Deposit date: | 2016-02-21 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.788 Å) | | Cite: | Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
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3VS2
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | | Descriptor: | 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kuratani, M, Tomabechi, Y, Niwa, H, Parker, J.L, Handa, N, Yokoyama, S. | | Deposit date: | 2012-04-21 | | Release date: | 2013-05-01 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.609 Å) | | Cite: | A Pyrrolo-Pyrimidine Derivative Targets Human Primary AML Stem Cells in Vivo
Sci Transl Med, 5, 2013
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3VDB
 | | E. coli (lacZ) beta-galactosidase (N460T) in complex with galactonolactone | | Descriptor: | Beta-galactosidase, D-galactonolactone, DIMETHYL SULFOXIDE, ... | | Authors: | Wheatley, R.W, Kappelhoff, J.C, Hahn, J.N, Dugdale, M.L, Dutkoski, M.J, Tamman, S.D, Fraser, M.E, Huber, R.E. | | Deposit date: | 2012-01-04 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Substitution for Asn460 cripples {beta}-galactosidase (Escherichia coli) by increasing substrate affinity and decreasing transition state stability.
Arch.Biochem.Biophys., 521, 2012
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3VRZ
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea | | Descriptor: | 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kuratani, M, Tomabechi, Y, Handa, N, Yokoyama, S. | | Deposit date: | 2012-04-21 | | Release date: | 2013-05-01 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.218 Å) | | Cite: | A Pyrrolo-Pyrimidine Derivative Targets Human Primary AML Stem Cells in Vivo
Sci Transl Med, 5, 2013
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4WJT
 | | Stationary Phase Survival Protein YuiC from B.subtilis complexed with NAG | | Descriptor: | (2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Quay, D.H.X, Cole, A.R, Cryar, A, Thalassinos, K, Williams, M.A, Bhakta, S, Keep, N.H. | | Deposit date: | 2014-10-01 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Structure of the stationary phase survival protein YuiC from B.subtilis.
Bmc Struct.Biol., 15, 2015
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3VS7
 | | Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | Descriptor: | 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kuratani, M, Honda, K, Niwa, H, Toyama, M, Handa, N, Yokoyama, S. | | Deposit date: | 2012-04-21 | | Release date: | 2013-05-01 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (3.001 Å) | | Cite: | A Pyrrolo-Pyrimidine Derivative Targets Human Primary AML Stem Cells in Vivo
Sci Transl Med, 5, 2013
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3MJ4
 | | Crystal structure of UDP-galactopyranose mutase in complex with phosphonate analog of UDP-galactopyranose | | Descriptor: | (((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)methyl)phosphonic (((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Karunan Partha, S, Sadeghi-Khomami, A, Slowski, K, Kotake, T, Thomas, N.R, Jakeman, D.L, Sanders, D.A.R. | | Deposit date: | 2010-04-12 | | Release date: | 2010-10-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Chemoenzymatic Synthesis, Inhibition Studies, and X-ray Crystallographic Analysis of the Phosphono Analog of UDP-Galp as an Inhibitor and Mechanistic Probe for UDP-Galactopyranose Mutase.
J.Mol.Biol., 403, 2010
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4GCR
 | | STRUCTURE OF THE BOVINE EYE LENS PROTEIN GAMMA-B (GAMMA-II)-CRYSTALLIN AT 1.47 ANGSTROMS | | Descriptor: | GAMMA-B CRYSTALLIN | | Authors: | Slingsby, C, Najmudin, S, Nalini, V, Driessen, H.P.C, Blundell, T.L, Moss, D.S, Lindley, P. | | Deposit date: | 1992-04-02 | | Release date: | 1993-10-31 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structure of the bovine eye lens protein gammaB(gammaII)-crystallin at 1.47 A.
Acta Crystallogr.,Sect.D, 49, 1993
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5IJW
 | | Glutamate Racemase (MurI) from Mycobacterium smegmatis with bound D-glutamate, 1.8 Angstrom resolution, X-ray diffraction | | Descriptor: | D-GLUTAMIC ACID, Glutamate racemase, IODIDE ION | | Authors: | Poen, S, Nakatani, Y, Krause, K. | | Deposit date: | 2016-03-02 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Exploring the structure of glutamate racemase from Mycobacterium tuberculosis as a template for anti-mycobacterial drug discovery.
Biochem. J., 473, 2016
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5A44
 | | Structure of Bacteriorhodopsin obtained from 20um crystals by multi crystal data collection | | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, BACTERIORHODOPSIN, HEPTANE, ... | | Authors: | Zander, U, Bourenkov, G, Popov, A.N, de Sanctis, D, McCarthy, A.A, Svensson, O, Round, E.S, Gordeliy, V.I, Mueller-Dieckmann, C, Leonard, G.A. | | Deposit date: | 2015-06-05 | | Release date: | 2015-11-11 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Meshandcollect: An Automated Multi-Crystal Data-Collection Workflow for Synchrotron Macromolecular Crystallography Beamlines.
Acta Crystallogr.,Sect.D, 71, 2015
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4WME
 | | Crystal structure of catalytically inactive MERS-CoV 3CL Protease (C148A) in spacegroup C2 | | Descriptor: | 1,2-ETHANEDIOL, MERS-CoV 3CL protease | | Authors: | Lountos, G.T, Needle, D, Waugh, D.S. | | Deposit date: | 2014-10-08 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structures of the Middle East respiratory syndrome coronavirus 3C-like protease reveal insights into substrate specificity.
Acta Crystallogr.,Sect.D, 71, 2015
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3MQL
 | | Crystal structure of the fibronectin 6FnI1-2FnII7FnI fragment | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Erat, M.C, Campbell, I.D, Vakonakis, I. | | Deposit date: | 2010-04-28 | | Release date: | 2010-08-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.004 Å) | | Cite: | Implications for collagen binding from the crystallographic structure of fibronectin 6FnI1-2FnII7FnI
J.Biol.Chem., 285, 2010
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4UX6
 | | The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS) | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, NITRIC OXIDE SYNTHASE, INDUCIBLE, ... | | Authors: | Cheshire, D.R, Andrews, G, Beaton, H.G, Birkinshaw, T, Boughton-Smith, N, Connolly, S, Cook, T.R, Cooper, A, Cooper, S.L, Cox, D, Dixon, J, Gensmantel, N, Hamley, P.J, Harrison, R, Hartopp, P, Kack, H, Luker, T, Mete, A, Millichip, I, Nicholls, D.J, Pimm, A.D, St-Gallay, S.A, Wallace, A.V. | | Deposit date: | 2014-08-19 | | Release date: | 2014-10-08 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos).
Bioorg.Med.Chem.Lett., 21, 2011
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4UZI
 | | Crystal Structure of AauDyP Complexed with Imidazole | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Strittmatter, E, Liers, C, Ullrich, R, Hofrichter, M, Piontek, K, Plattner, D.A. | | Deposit date: | 2014-09-05 | | Release date: | 2015-01-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Toolbox of Auricularia Auricula-Judae Dye-Decolorizing Peroxidase - Identification of Three New Potential Substrate-Interaction Sites.
Arch.Biochem.Biophys., 574, 2015
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