3GUN
 
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3GUJ
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3GUO
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8BRO
 | | Structure of the N-terminal domain of BC2L-C lectin (1-131) in complex with a synthetic beta-fucosylamide | | Descriptor: | 5-[3-(aminomethyl)phenyl]-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-2-carboxamide, Lectin | | Authors: | Varrot, A, Lunstrom, J. | | Deposit date: | 2022-11-23 | | Release date: | 2023-02-08 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification of New L-Fucosyl and L-Galactosyl Amides as Glycomimetic Ligands of TNF Lectin Domain of BC2L-C from Burkholderia cenocepacia.
Molecules, 28, 2023
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3PCF
 | | STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 3-FLURO-4-HYDROXYBENZOATE | | Descriptor: | 3-FLUORO-4-HYDROXYBENZOIC ACID, BETA-MERCAPTOETHANOL, FE (III) ION, ... | | Authors: | Orville, A.M, Elango, N, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 1997-06-27 | | Release date: | 1998-01-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structures of competitive inhibitor complexes of protocatechuate 3,4-dioxygenase: multiple exogenous ligand binding orientations within the active site.
Biochemistry, 36, 1997
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5HDB
 | | Integrin alphaIIbbeta3 in complex with Ro-435054 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Lin, F.Y. | | Deposit date: | 2016-01-05 | | Release date: | 2016-02-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7012 Å) | | Cite: | beta-Subunit Binding Is Sufficient for Ligands to Open the Integrin alpha IIb beta 3 Headpiece.
J.Biol.Chem., 291, 2016
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3H0H
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5ZSC
 | | Crystal structure of monkey TLR7 in complex with IMDQ and CCUUCC | | Descriptor: | 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, Z, Ohto, U, Shimizu, T. | | Deposit date: | 2018-04-28 | | Release date: | 2019-01-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Analyses of Toll-like Receptor 7 Reveal Detailed RNA Sequence Specificity and Recognition Mechanism of Agonistic Ligands.
Cell Rep, 25, 2018
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3E8T
 | | Crystal Structure of Epiphyas postvittana Takeout 1 | | Descriptor: | Takeout-like protein 1, Ubiquinone-8 | | Authors: | Hamiaux, C, Stanley, D, Greenwood, D.R, Baker, E.N, Newcomb, R.D. | | Deposit date: | 2008-08-20 | | Release date: | 2008-12-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of Epiphyas postvittana takeout 1 with bound ubiquinone supports a role as ligand carriers for takeout proteins in insects
J.Biol.Chem., 284, 2009
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7Q2C
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7Q2F
 | | mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT585 | | Descriptor: | 1,2-ETHANEDIOL, 5,6-dimethyl-1~{H}-benzimidazol-2-amine, DIMETHYL SULFOXIDE, ... | | Authors: | Maveyraud, L, Galy, R, Mourey, L. | | Deposit date: | 2021-10-25 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Ligand Discovery Applied to the Mycolic Acid Methyltransferase Hma (MmaA4) from Mycobacterium tuberculosis : A Crystallographic and Molecular Modelling Study.
Pharmaceuticals, 14, 2021
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7Q2B
 | | mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT218 | | Descriptor: | 2-(phenylmethyl)imidazolidine, DIMETHYL SULFOXIDE, Hydroxymycolate synthase MmaA4, ... | | Authors: | Maveyraud, L, Galy, R, Mourey, L. | | Deposit date: | 2021-10-25 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Ligand Discovery Applied to the Mycolic Acid Methyltransferase Hma (MmaA4) from Mycobacterium tuberculosis : A Crystallographic and Molecular Modelling Study.
Pharmaceuticals, 14, 2021
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7Q2G
 | | mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT726 | | Descriptor: | 8-oxidanylquinoline-2-carbaldehyde, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Maveyraud, L, Galy, R, Mourey, L. | | Deposit date: | 2021-10-25 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Ligand Discovery Applied to the Mycolic Acid Methyltransferase Hma (MmaA4) from Mycobacterium tuberculosis : A Crystallographic and Molecular Modelling Study.
Pharmaceuticals, 14, 2021
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7Q2D
 | | mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT320 | | Descriptor: | 1,2-ETHANEDIOL, 2-METHOXY-5-METHYLANILINE, DIMETHYL SULFOXIDE, ... | | Authors: | Maveyraud, L, Galy, R, Mourey, L. | | Deposit date: | 2021-10-25 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Fragment-Based Ligand Discovery Applied to the Mycolic Acid Methyltransferase Hma (MmaA4) from Mycobacterium tuberculosis : A Crystallographic and Molecular Modelling Study.
Pharmaceuticals, 14, 2021
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7Q2H
 | | mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT275 | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Hydroxymycolate synthase MmaA4, ... | | Authors: | Maveyraud, L, Galy, R, Mourey, L. | | Deposit date: | 2021-10-25 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Fragment-Based Ligand Discovery Applied to the Mycolic Acid Methyltransferase Hma (MmaA4) from Mycobacterium tuberculosis : A Crystallographic and Molecular Modelling Study.
Pharmaceuticals, 14, 2021
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7Q2E
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6ECQ
 | | The human methylenetetrahydrofolate dehydrogenase/cyclohydrolase (FolD) complexed with NADP and inhibitor LY345899 | | Descriptor: | METHYLENETETRAHYDROFOLATE DEHYDROGENASE CYCLOHYDROLASE, N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Bueno, R.V, Dawson, A, Hunter, W.N. | | Deposit date: | 2018-08-08 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | An assessment of three human methylenetetrahydrofolate dehydrogenase/cyclohydrolase-ligand complexes following further refinement.
Acta Crystallogr F Struct Biol Commun, 75, 2019
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5EZP
 | | Human transthyretin (TTR) complexed with 4-hydroxy-chalcone | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-chalcone, Transthyretin | | Authors: | Polsinelli, I, Nencetti, S, Shepard, W.E, Orlandini, E, Stura, E.A. | | Deposit date: | 2015-11-26 | | Release date: | 2016-01-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A new crystal form of human transthyretin obtained with a curcumin derived ligand.
J.Struct.Biol., 194, 2016
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5MGT
 | | Complex of human NKR-P1 and LLT1 in deglycosylated forms | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C-type lectin domain family 2 member D, CHLORIDE ION, ... | | Authors: | Blaha, J, Skalova, T, Stransky, J, Koval, T, Hasek, J, Yuguang, Z, Harlos, K, Vanek, O, Dohnalek, J. | | Deposit date: | 2016-11-22 | | Release date: | 2018-06-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of the human NK cell NKR-P1:LLT1 receptor:ligand complex reveals clustering in the immune synapse.
Nat Commun, 13, 2022
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3NRS
 | | Crystal structure of ligand-free bifunctional folylpolyglutamate synthase/dihydrofolate synthase from yersinia pestis c092 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Dihydrofolate:folylpolyglutamate synthetase, GLYCEROL, ... | | Authors: | Nocek, B, Maltseva, N, Makowska-grzyska, M, Papazisi, L, Anderson, W, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-06-30 | | Release date: | 2010-08-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of ligand-free bifunctional folylpolyglutamate synthase/dihydrofolate synthase from yersinia pestis c092
TO BE PUBLISHED
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3RR4
 | | tRNA-Guanine Transglycosylase in complex with N-Methyl-lin-Benzoguanine Inhibitor | | Descriptor: | 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Klebe, G, Immekus, F, Heine, A. | | Deposit date: | 2011-04-29 | | Release date: | 2012-04-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
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8FUI
 | | HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group | | Descriptor: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
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8FUJ
 | | HIV-1 wild type protease with GRL-03419A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group and 3,5-difluorophenylmethyl as the P1 group | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
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3A0D
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2IRX
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