7CJA
 
 | | Crystal structure of TTK kinase domain in complex with compound 28 | | Descriptor: | 4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-09 | | Release date: | 2021-05-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CIL
 | | Crystal structure of TTK kinase domain in complex with compound 7 | | Descriptor: | 4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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5VXT
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4YOB
 | | Crystal Structure of Apo HIV-1 Protease MDR769 L33F | | Descriptor: | HIV-1 Protease | | Authors: | Kuiper, B.D, Keusch, B, Dewdney, T.G, Chordia, P, Ross, K, Brunzelle, J.S, Kovari, I.A, MacArthur, R, Salimnia, H, Kovari, L.C. | | Deposit date: | 2015-03-11 | | Release date: | 2015-07-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.504 Å) | | Cite: | The L33F darunavir resistance mutation acts as a molecular anchor reducing the flexibility of the HIV-1 protease 30s and 80s loops.
Biochem Biophys Rep, 2, 2015
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4YL1
 | | Crystal Structures of mPGES-1 Inhibitor Complexes | | Descriptor: | 5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | Authors: | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | Deposit date: | 2015-03-04 | | Release date: | 2015-06-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
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3AU8
 | | Crystal structure of the ternary complex of an isomerase | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, MANGANESE (II) ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Umeda, T, Tanaka, N, Kusakabe, Y, Nakanishi, M, Kitade, Y, Nakamura, K.T. | | Deposit date: | 2011-02-01 | | Release date: | 2011-08-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Molecular basis of fosmidomycin's action on the human malaria parasite Plasmodium falciparum
Sci Rep, 1, 2011
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6VIF
 | | Human LRH-1 ligand-binding domain bound to agonist cpd 15 and fragment of coregulator TIF-2 | | Descriptor: | N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | Cato, M.L, Ortlund, E.A. | | Deposit date: | 2020-01-13 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Development of a new class of liver receptor homolog-1 (LRH-1) agonists by photoredox conjugate addition.
Bioorg.Med.Chem.Lett., 30, 2020
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3KGX
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9GH7
 | | Complex of human TfR1 with a potent bicyclic peptide | | Descriptor: | 1-(3,5-diethanoyl-1,3,5-triazinan-1-yl)ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Bicyclic peptide, ... | | Authors: | Pellegrino, S, Pernigo, S, Swan, M.K, Bezerra, G.A, Chen, L. | | Deposit date: | 2024-08-15 | | Release date: | 2025-04-30 | | Method: | X-RAY DIFFRACTION (2.079 Å) | | Cite: | Conjugation to a transferrin receptor 1-binding Bicycle peptide enhances ASO and siRNA potency in skeletal and cardiac muscles.
Nucleic Acids Res., 53, 2025
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9BF6
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7YVA
 | | Crystal structure of Candida albicans Fructose-1,6-bisphosphate aldolase complexed with lipoic acid | | Descriptor: | 1,2-ETHANEDIOL, Candida albicans Fructose-1,6-bisphosphate aldolase, LIPOIC ACID, ... | | Authors: | Cao, H, Huang, Y, Ren, Y, Wan, J. | | Deposit date: | 2022-08-19 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Crystal structure of Candida albicans Fructose-1,6-bisphosphate aldolase complexed with lipoic acid
To Be Published
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5AV4
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3K6Q
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7TZC
 | | A drug and ATP binding site in type 1 ryanodine receptor | | Descriptor: | (2S)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Melville, Z, Dridi, H, Yuan, Q, Reiken, S, Anetta, W, Liu, Y, Clarke, O.B, Marks, A.R. | | Deposit date: | 2022-02-15 | | Release date: | 2022-05-18 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (2.45 Å) | | Cite: | A drug and ATP binding site in type 1 ryanodine receptor.
Structure, 30, 2022
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5J8Z
 | | Human carbonic anhydrase II in complex with ligand | | Descriptor: | (2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, Carbonic anhydrase 2, ... | | Authors: | Alterio, V, De Simone, G. | | Deposit date: | 2016-04-08 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors.
Bioorg.Med.Chem., 24, 2016
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5NRB
 | | A Native Ternary Complex of Alpha-1,3-Galactosyltransferase (a-3GalT) Supports a Conserved Reaction Mechanism for Retaining Glycosyltransferases - alpha-3GalT in complex with Co2+, UDP-Gal and lactose - a3GalT-Co2+-UDP-Gal-LAT-1 | | Descriptor: | COBALT (II) ION, GALACTOSE-URIDINE-5'-DIPHOSPHATE, N-acetyllactosaminide alpha-1,3-galactosyltransferase, ... | | Authors: | Albesa-Jove, D, Marina, A, Sainz-Polo, M.A, Guerin, M.E. | | Deposit date: | 2017-04-22 | | Release date: | 2017-10-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structural Snapshots of alpha-1,3-Galactosyltransferase with Native Substrates: Insight into the Catalytic Mechanism of Retaining Glycosyltransferases.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5BQG
 | | Crystal Structure of mPGES-1 Bound to an Inhibitor | | Descriptor: | 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | Authors: | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | | Deposit date: | 2015-05-29 | | Release date: | 2016-04-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.436 Å) | | Cite: | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
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6CDO
 | | Structure of vaccine-elicited HIV-1 neutralizing antibody vFP16.02 in complex with HIV-1 fusion peptide residue 512-519 | | Descriptor: | HIV-1 fusion peptide 512-519, SULFATE ION, vFP16.02 Fab heavy chain, ... | | Authors: | Xu, K, Liu, K, Kwong, P.D. | | Deposit date: | 2018-02-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.099 Å) | | Cite: | Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1.
Nat. Med., 24, 2018
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3KEZ
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5V4X
 | | Human glucokinase in complex with novel pyrazole activator. | | Descriptor: | (2S)-3-cyclohexyl-2-[4-(cyclopentylsulfonyl)-2-oxopyridin-1(2H)-yl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | | Authors: | Skene, R.J, Hosfiled, D.J. | | Deposit date: | 2017-03-10 | | Release date: | 2017-05-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators.
Bioorg. Med. Chem. Lett., 27, 2017
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3KGW
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7B5A
 | | X-ray crystal structure of Sporosarcina pasteurii urease inhibited by Ag(PEt3)2NO3 determined at 1.97 Angstroms | | Descriptor: | 1,2-ETHANEDIOL, NICKEL (II) ION, OXYGEN ATOM, ... | | Authors: | Mazzei, L, Cianci, M, Ciurli, S. | | Deposit date: | 2020-12-03 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Kinetic and structural analysis of the inactivation of urease by mixed-ligand phosphine halide Ag(I) complexes.
J.Inorg.Biochem., 218, 2021
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7B58
 | | X-ray crystal structure of Sporosarcina pasteurii urease inhibited by Ag(PEt3)Cl determined at 1.72 Angstroms | | Descriptor: | 1,2-ETHANEDIOL, NICKEL (II) ION, OXYGEN ATOM, ... | | Authors: | Mazzei, L, Cianci, M, Ciurli, S. | | Deposit date: | 2020-12-03 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Kinetic and structural analysis of the inactivation of urease by mixed-ligand phosphine halide Ag(I) complexes.
J.Inorg.Biochem., 218, 2021
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7B59
 | | X-ray crystal structure of Sporosarcina pasteurii urease inhibited by Ag(PEt3)Br determined at 1.63 Angstroms | | Descriptor: | 1,2-ETHANEDIOL, NICKEL (II) ION, OXYGEN ATOM, ... | | Authors: | Mazzei, L, Cianci, M, Ciurli, S. | | Deposit date: | 2020-12-03 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Kinetic and structural analysis of the inactivation of urease by mixed-ligand phosphine halide Ag(I) complexes.
J.Inorg.Biochem., 218, 2021
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9BCG
 | | Myeloid cell leukemia-1 (Mcl-1) complexed with compound | | Descriptor: | 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Zhao, B, Fesik, S.W. | | Deposit date: | 2024-04-09 | | Release date: | 2024-08-07 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Discovery of a Myeloid Cell Leukemia 1 (Mcl-1) Inhibitor That Demonstrates Potent In Vivo Activities in Mouse Models of Hematological and Solid Tumors.
J.Med.Chem., 67, 2024
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