6JX9
 
 | | Structure of Y17107 complexed HPPD | | Descriptor: | 4-hydroxyphenylpyruvate dioxygenase, 5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione, COBALT (II) ION | | Authors: | Lin, H.Y, Yang, G.F. | | Deposit date: | 2019-04-22 | | Release date: | 2020-03-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Pyrazole-Isoindoline-1,3-dione Hybrid: A Promising Scaffold for 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors.
J.Agric.Food Chem., 67, 2019
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1ABO
 | | CRYSTAL STRUCTURE OF THE COMPLEX OF THE ABL TYROSINE KINASE SH3 DOMAIN WITH 3BP-1 SYNTHETIC PEPTIDE | | Descriptor: | 3BP-1 SYNTHETIC PEPTIDE, 10 RESIDUES, ABL TYROSINE KINASE, ... | | Authors: | Musacchio, A, Wilmanns, M, Saraste, M. | | Deposit date: | 1995-05-19 | | Release date: | 1995-10-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | High-resolution crystal structures of tyrosine kinase SH3 domains complexed with proline-rich peptides.
Nat.Struct.Biol., 1, 1994
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4FIK
 | | Human carbonic anhydrase II H64A complexed with thioxolone hydrolysis products | | Descriptor: | 2,4-dihydroxybenzenesulfenic acid, 4,4'-disulfanediyldibenzene-1,3-diol, 4-MERCAPTOBENZENE-1,3-DIOL, ... | | Authors: | Sippel, K.H, Genis, C, Govindasamy, L, Agbandje-McKenna, M, Tripp, B.C, McKenna, R. | | Deposit date: | 2012-06-08 | | Release date: | 2012-06-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Synchrotron Radiation Provides a Plausible Explanation for the Generation of a Free Radical Adduct of Thioxolone in Mutant Carbonic Anhydrase II.
J Phys Chem Lett, 1, 2010
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4RUB
 | | A CRYSTAL FORM OF RIBULOSE-1,5-BISPHOSPHATE CARBOXYLASE(SLASH)OXYGENASE FROM NICOTIANA TABACUM IN THE ACTIVATED STATE | | Descriptor: | 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, FORMIC ACID, MAGNESIUM ION, ... | | Authors: | Schreuder, H, Cascio, D, Curmi, P.M.G, Eisenberg, D. | | Deposit date: | 1990-05-25 | | Release date: | 1992-10-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A crystal form of ribulose-1,5-bisphosphate carboxylase/oxygenase from Nicotiana tabacum in the activated state.
J.Mol.Biol., 197, 1987
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4U0F
 | | Hexameric HIV-1 CA in Complex with BI-2 | | Descriptor: | (4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one, 1,2-ETHANEDIOL, Capsid protein p24 | | Authors: | Price, A.J, Jacques, D.A, James, L.C. | | Deposit date: | 2014-07-11 | | Release date: | 2014-11-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Host Cofactors and Pharmacologic Ligands Share an Essential Interface in HIV-1 Capsid That Is Lost upon Disassembly.
Plos Pathog., 10, 2014
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6NCJ
 | | Structure of HIV-1 Integrase with potent 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives Allosteric Site Inhibitors | | Descriptor: | (2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, 1,2-ETHANEDIOL, Integrase, ... | | Authors: | Nolte, R.T. | | Deposit date: | 2018-12-11 | | Release date: | 2019-01-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives as Potent HIV-1-Integrase-Allosteric-Site Inhibitors.
J. Med. Chem., 62, 2019
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4WAF
 | | Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha | | Descriptor: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2014-08-29 | | Release date: | 2014-12-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5VP0
 | | Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders | | Descriptor: | MAGNESIUM ION, N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide, ZINC ION, ... | | Authors: | Hoffman, I.D. | | Deposit date: | 2017-05-03 | | Release date: | 2017-08-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Clinical Candidate N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915): A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders.
J. Med. Chem., 60, 2017
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5IRB
 | | Structural insight into host cell surface retention of a 1.5-MDa bacterial ice-binding adhesin | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Guo, S, Phippen, S, Campbell, R, Davies, P. | | Deposit date: | 2016-03-12 | | Release date: | 2017-07-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a 1.5-MDa adhesin that binds its Antarctic bacterium to diatoms and ice.
Sci Adv, 3, 2017
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5VDN
 | | 1.55 Angstrom Resolution Crystal Structure of Glutathione Reductase from Yersinia pestis in Complex with FAD | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Glutathione oxidoreductase, ... | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Cardona-Correa, A, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-04-03 | | Release date: | 2017-04-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | 1.55 Angstrom Resolution Crystal Structure of Glutathione Reductase from Yersinia pestis in Complex with FAD.
To Be Published
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5VPG
 | | CRYSTAL STRUCTURE OF DER P 1 COMPLEXED WITH FAB 4C1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Chruszcz, M, Vailes, L.D, Chapman, M.D, Pomes, A, Minor, W. | | Deposit date: | 2017-05-05 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Molecular Determinants For Antibody Binding On Group 1 House Dust Mite Allergens.
J.Biol.Chem., 287, 2012
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4V24
 | | Sphingosine kinase 1 in complex with PF-543 | | Descriptor: | ACETATE ION, SPHINGOSINE KINASE 1, {(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL | | Authors: | Elkins, J.M, Wang, J, Sorrell, F, Tallant, C, Wang, D, Shrestha, L, Bountra, C, von Delft, F, Knapp, S, Edwards, A. | | Deposit date: | 2014-10-05 | | Release date: | 2014-10-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of Sphingosine Kinase 1 with Pf-543.
Acs Med.Chem.Lett., 5, 2014
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5VRM
 | | CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Abendroth, J, Edwards, T.E, Lorimer, D. | | Deposit date: | 2017-05-11 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
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4W84
 | | Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from ruminal metagenomic library, in the native form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase | | Authors: | Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T. | | Deposit date: | 2014-08-22 | | Release date: | 2015-03-11 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family.
Biochemistry, 54, 2015
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5VPL
 | | CRYSTAL STRUCTURE OF DER F 1 COMPLEXED WITH FAB 4C1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4C1 - HEAVY CHAIN, ... | | Authors: | Chruszcz, M, Vailes, L.D, Chapman, M.D, Pomes, A, Minor, W. | | Deposit date: | 2017-05-05 | | Release date: | 2017-05-24 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular Determinants For Antibody Binding On Group 1 House Dust Mite Allergens.
J.Biol.Chem., 287, 2012
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4UYD
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-2-oxo-2,3- dihydro-1H-1,3-benzodiazole-5-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, BROMODOMAIN-CONTAINING PROTEIN 4, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2014-08-30 | | Release date: | 2014-09-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
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2POU
 | | The crystal structure of the human carbonic anhydrase II in complex with 4,5-dichloro-benzene-1,3-disulfonamide | | Descriptor: | 4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Alterio, V, De Simone, G. | | Deposit date: | 2007-04-27 | | Release date: | 2007-07-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies.
Bioorg.Med.Chem.Lett., 17, 2007
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5I9J
 | | Structure of the cholesterol and lutein-binding domain of human STARD3 at 1.74A | | Descriptor: | 1,2-ETHANEDIOL, L(+)-TARTARIC ACID, SULFATE ION, ... | | Authors: | Horvath, M.P, Bernstein, P.S, Li, B, George, E.W, Tran, Q.T. | | Deposit date: | 2016-02-20 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structure of the lutein-binding domain of human StARD3 at 1.74 angstrom resolution and model of a complex with lutein.
Acta Crystallogr.,Sect.F, 72, 2016
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7LX1
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7LUT
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5IPE
 | | Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) nucleoside thiophosphoramidate catalytic product complex | | Descriptor: | 1,2-ETHANEDIOL, 5'-S-phosphono-5'-thioguanosine, CHLORIDE ION, ... | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2016-03-09 | | Release date: | 2017-03-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Caught before Released: Structural Mapping of the Reaction Trajectory for the Sofosbuvir Activating Enzyme, Human Histidine Triad Nucleotide Binding Protein 1 (hHint1).
Biochemistry, 56, 2017
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2PVJ
 | | Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | | Descriptor: | 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | | Deposit date: | 2007-05-09 | | Release date: | 2008-05-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
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4UYE
 | | BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-2-oxo-6-(piperidin-1- yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2-methoxybenzamide | | Descriptor: | 1,2-ETHANEDIOL, N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide, PEREGRIN | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2014-08-30 | | Release date: | 2014-09-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
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5IH3
 | | Crystal structure of mouse CARM1 in complex with SAH at 1.8 Angstroms resolution | | Descriptor: | 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-02-29 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with SAH at 1.8 Angstroms resolution
To Be Published
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4V28
 | | Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with Man-Man-Methylumbelliferone | | Descriptor: | 1,2-ETHANEDIOL, 7-hydroxy-4-methyl-2H-chromen-2-one, ACETATE ION, ... | | Authors: | Hakki, Z, Bellmaine, S, Thompson, A.J, Speciale, G, Davies, G.J, Williams, S.J. | | Deposit date: | 2014-10-07 | | Release date: | 2014-12-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural and Kinetic Dissection of the Endo-Alpha-1,2-Mannanase Activity of Bacterial Gh99 Glycoside Hydrolases from Bacteroides Spp.
Chemistry, 21, 2015
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