1M51
 
 | | PEPCK complex with a GTP-competitive inhibitor | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, MANGANESE (II) ION, ... | | Authors: | Foley, L.H, Wang, P, Dunten, P, Wertheimer, S.J. | | Deposit date: | 2002-07-06 | | Release date: | 2003-09-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | X-ray Structures of two xanthine inhibitors bound to PEPCK and N-3 modifications of substituted 1,8-Dibenzylxanthines
Bioorg.Med.Chem.Lett., 13, 2003
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2VXM
 | | Screening a Limited Structure-based Library Identifies UDP-GalNAc- Specific Mutants of alpha-1,3 Galactosyltransferase | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE | | Authors: | Tumbale, P, Jamaluddin, H, Thiyagarajan, N, Acharya, K.R, Brew, K. | | Deposit date: | 2008-07-07 | | Release date: | 2008-09-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Screening a Limited Structure-Based Library Identifies Udp-Galnac-Specific Mutants of {Alpha}-1,3-Galactosyltransferase.
Glycobiology, 18, 2008
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5YG5
 | | Crystal structure of ribose-1,5-bisphosphate isomerase from Pyrococcus horikoshii OT3 in complex with ribulose-1,5-bisphosphate and GMP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DI(HYDROXYETHYL)ETHER, GUANOSINE-5'-MONOPHOSPHATE, ... | | Authors: | Gogoi, P, Kanaujia, S.P. | | Deposit date: | 2017-09-22 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | A presumed homologue of the regulatory subunits of eIF2B functions as ribose-1,5-bisphosphate isomerase in Pyrococcus horikoshii OT3.
Sci Rep, 8, 2018
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3KTC
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5YG8
 | | Crystal structure of ribose-1,5-bisphosphate isomerase from Pyrococcus horikoshii OT3 in complex with ribulose-1,5-bisphosphate, AMP and GMP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, GUANOSINE-5'-MONOPHOSPHATE, ... | | Authors: | Gogoi, P, Kanaujia, S.P. | | Deposit date: | 2017-09-22 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A presumed homologue of the regulatory subunits of eIF2B functions as ribose-1,5-bisphosphate isomerase in Pyrococcus horikoshii OT3.
Sci Rep, 8, 2018
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3HVT
 | | STRUCTURAL BASIS OF ASYMMETRY IN THE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE HETERODIMER | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66) | | Authors: | Steitz, T.A, Smerdon, S.J, Jaeger, J, Wang, J, Kohlstaedt, L.A, Chirino, A.J, Friedman, J.M, Rice, P.A. | | Deposit date: | 1994-07-25 | | Release date: | 1994-10-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the binding site for nonnucleoside inhibitors of the reverse transcriptase of human immunodeficiency virus type 1.
Proc.Natl.Acad.Sci.Usa, 91, 1994
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2WBB
 | | FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR | | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATASE 1, N-{[(2Z)-5-BROMO-1,3-THIAZOL-2(3H)-YLIDENE]CARBAMOYL}-4-METHYLBENZENESULFONAMIDE | | Authors: | Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Kitas, E, Mohr, P, Kuhn, B, Wessel, H.P, Hebeisen, P, Haap, W, Huber, W, Alvarez Sanchez, R, Paehler, A, Bernadeau, A, Gubler, M, Schott, B, Tozzo, E. | | Deposit date: | 2009-02-26 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
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3HH3
 | | New azaborine compounds bind to the T4 lysozyme L99A cavity - 1,2-dihydro-1,2-azaborine | | Descriptor: | 1,2-dihydro-1,2-azaborinine, 2-HYDROXYETHYL DISULFIDE, Lysozyme, ... | | Authors: | Liu, L, Matthews, B.W. | | Deposit date: | 2009-05-14 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Boron mimetics: 1,2-dihydro-1,2-azaborines bind inside a nonpolar cavity of T4 lysozyme.
Angew.Chem.Int.Ed.Engl., 48, 2009
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4N0M
 | | Crystal structure of human C53A DJ-1 in complex with Cu | | Descriptor: | 1,2-ETHANEDIOL, COPPER (II) ION, Protein DJ-1 | | Authors: | Cendron, L, Girotto, S, Bisaglia, M, Tessari, I, Mammi, S, Zanotti, G, Bubacco, L. | | Deposit date: | 2013-10-02 | | Release date: | 2014-03-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | DJ-1 Is a Copper Chaperone Acting on SOD1 Activation.
J.Biol.Chem., 289, 2014
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3HH5
 | | New azaborine compounds bind to the T4 lysozyme L99A cavity - 1-ethyl-2-hydro-1,2-azaborine | | Descriptor: | 1-ethyl-1,2-dihydro-1,2-azaborinine, 2-HYDROXYETHYL DISULFIDE, Lysozyme, ... | | Authors: | Liu, L, Matthews, B.W. | | Deposit date: | 2009-05-14 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Boron mimetics: 1,2-dihydro-1,2-azaborines bind inside a nonpolar cavity of T4 lysozyme.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3HLJ
 | | Crystal structure of human carbonic anhydrase isozyme II with 3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfonamide | | Descriptor: | 3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfonamide, Carbonic anhydrase 2, SODIUM ION, ... | | Authors: | Grazulis, S, Manakova, E, Golovenko, D. | | Deposit date: | 2009-05-27 | | Release date: | 2010-03-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Inhibition and binding studies of carbonic anhydrase isozymes I, II and IX with benzimidazo[1,2-c][1,2,3]thiadiazole-7-sulphonamides
J Enzyme Inhib Med Chem, 25, 2010
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2WBD
 | | FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR | | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATASE 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide | | Authors: | Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Kitas, E, Mohr, P, Kuhn, B, Wessel, H.P, Hebeisen, P, Haap, W, Huber, W, Alvarez Sanchez, R, Paehler, A, Bernadeau, A, Gubler, M, Schott, B, Tozzo, E. | | Deposit date: | 2009-02-26 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
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3A3G
 | | Crystal structure of LumP complexed with 6,7-dimethyl-8-(1'-D-ribityl) lumazine | | Descriptor: | 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol, Lumazine protein | | Authors: | Sato, Y. | | Deposit date: | 2009-06-12 | | Release date: | 2009-11-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of the lumazine protein from Photobacterium kishitanii in complexes with the authentic chromophore, 6,7-dimethyl-8-(1'-D-ribityl) lumazine and its analogues, riboflavin and FMN, at high resolution
J.Bacteriol., 192, 2009
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3I6O
 | | Crystal structure of wild type HIV-1 protease with macrocyclic inhibitor GRL-0216A | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-yl]propyl}carbamate, GLYCEROL, IODIDE ION, ... | | Authors: | Chumanevich, A.A, Wang, Y.-F, Kovalevsky, A.Y, Weber, I.T. | | Deposit date: | 2009-07-07 | | Release date: | 2009-09-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Design, Synthesis, Protein-Ligand X-ray Structure, and Biological Evaluation of a Series of Novel Macrocyclic Human Immunodeficiency Virus-1 Protease Inhibitors to Combat Drug Resistance.
J.Med.Chem., 52, 2009
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5FF1
 | | Two way mode of binding of antithyroid drug methimazole to mammalian heme peroxidases: Structure of the complex of lactoperoxidase with methimazole at 1.97 Angstrom resolution | | Descriptor: | 1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Singh, R.P, Singh, A, Sirohi, H, Singh, A.K, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2015-12-17 | | Release date: | 2016-01-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Dual binding mode of antithyroid drug methimazole to mammalian heme peroxidases - structural determination of the lactoperoxidase-methimazole complex at 1.97 angstrom resolution.
Febs Open Bio, 6, 2016
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3LP1
 | | HIV-1 reverse transcriptase with inhibitor | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 3-cyclopentyl-1,4-dihydroxy-1,8-naphthyridin-2(1H)-one, MANGANESE (II) ION, ... | | Authors: | Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P. | | Deposit date: | 2010-02-04 | | Release date: | 2010-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
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3ZPU
 | | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors | | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M. | | Deposit date: | 2013-03-01 | | Release date: | 2013-11-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
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3ZPT
 | | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors | | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M. | | Deposit date: | 2013-03-01 | | Release date: | 2013-11-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
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3IFC
 | | Human muscle fructose-1,6-bisphosphatase E69Q mutant in complex with AMP and alpha fructose-6-phosphate | | Descriptor: | 6-O-phosphono-alpha-D-fructofuranose, ADENOSINE MONOPHOSPHATE, Fructose-1,6-bisphosphatase isozyme 2, ... | | Authors: | Kolodziejczyk, R, Zarzycki, M, Jaskolski, M, Dzugaj, A. | | Deposit date: | 2009-07-24 | | Release date: | 2010-08-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structure of E69Q mutant of human muscle fructose-1,6-bisphosphatase
Acta Crystallogr.,Sect.D, 67, 2011
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4Q6R
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3I7B
 | | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor NM-PP1 | | Descriptor: | 1,2-ETHANEDIOL, 1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1, ... | | Authors: | Larson, E.T, Merritt, E.A, Medical Structural Genomics of Pathogenic Protozoa (MSGPP) | | Deposit date: | 2009-07-08 | | Release date: | 2010-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.988 Å) | | Cite: | Toxoplasma gondii calcium-dependent protein kinase 1 is a target for selective kinase inhibitors.
Nat.Struct.Mol.Biol., 17, 2010
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4DFG
 | | Crystal Structure of Wild-type HIV-1 Protease with Cyclopentyltetrahydro- furanyl Urethanes as P2-ligand, GRL-0249A | | Descriptor: | CHLORIDE ION, Protease, SODIUM ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2012-01-23 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Substituent effects on P2-cyclopentyltetrahydrofuranyl urethanes: Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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2B0S
 | | Crystal structure analysis of anti-HIV-1 V3 Fab 2219 in complex with MN peptide | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Fab 2219, ... | | Authors: | Stanfield, R.L, Gorny, M.K, Zolla-Pazner, S, Wilson, I.A. | | Deposit date: | 2005-09-14 | | Release date: | 2006-07-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of human immunodeficiency virus type 1 (HIV-1) neutralizing antibody 2219 in complex with three different V3 peptides reveal a new binding mode for HIV-1 cross-reactivity.
J.Virol., 80, 2006
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4DKQ
 | | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with DMJ-I-228 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide, ... | | Authors: | Kwon, Y.D, LaLonde, J.M, Jones, D.M, Sun, A.W, Courter, J.R, Soeta, T, Kobayashi, T, Princiotto, A.M, Wu, X, Mascola, J, Schon, A, Freire, E, Sodroski, J, Madani, N, Smith III, A.B, Kwong, P.D. | | Deposit date: | 2012-02-03 | | Release date: | 2012-05-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.888 Å) | | Cite: | Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors.
J.Med.Chem., 55, 2012
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6AFL
 | | DJ-1 with compound 15 | | Descriptor: | 5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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