5LIR
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2J0R
| Structure of the haem-chaperone Proteobacteria-protein HemS | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DODECAETHYLENE GLYCOL, ... | Authors: | Schneider, S, Sharp, K.H, Barker, P.D, Paoli, M. | Deposit date: | 2006-08-04 | Release date: | 2006-08-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | An Induced Fit Conformational Change Underlies the Binding Mechanism of the Heme Transport Proteobacteria-Protein Hems. J.Biol.Chem., 281, 2006
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2J0P
| Structure of the haem-chaperone Proteobacteria-protein HemS | Descriptor: | DI(HYDROXYETHYL)ETHER, DODECAETHYLENE GLYCOL, HEMIN TRANSPORT PROTEIN HEMS, ... | Authors: | Schneider, S, Sharp, K.H, Barker, P.D, Paoli, M. | Deposit date: | 2006-08-04 | Release date: | 2006-08-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | An Induced Fit Conformational Change Underlies the Binding Mechanism of the Heme Transport Proteobacteria-Protein Hems. J.Biol.Chem., 281, 2006
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2XGQ
| Structure of yeast DNA polymerase eta in complex with C8-N-acetyl-2- aminoanthracene containing DNA | Descriptor: | 5'-D(*CP*8AG*CP*TP*CP*AP*TP*CP*CP*AP*C)-3', 5'-D(*GP*TP*GP*GP*AP*TP*GP*AP*G)-3', CALCIUM ION, ... | Authors: | Schneider, S, Schorr, S, Carell, T. | Deposit date: | 2010-06-07 | Release date: | 2010-11-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mechanism of Replication Blocking and Bypass of Y-Family Polymerase Eta by Bulky Acetylaminofluorene DNA Adducts. Proc.Natl.Acad.Sci.USA, 107, 2010
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5LBY
| Structure of the human quinone reductase 2 (NQO2) in complex with crenolanib | Descriptor: | 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | Authors: | Schneider, S, Medard, G, Kuester, B. | Deposit date: | 2016-06-17 | Release date: | 2017-11-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The target landscape of clinical kinase drugs. Science, 358, 2017
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2XGP
| Yeast DNA polymerase eta in complex with C8-2-acetylaminofluorene containing DNA | Descriptor: | 5'-D(*CP*8FG*CP*TP*CP*AP*TP*CP*CP*AP*C)-3', 5'-D(*GP*TP*GP*GP*AP*TP*GP*AP*G)-3', CALCIUM ION, ... | Authors: | Scheider, S, Lammens, K, Schorr, S, Hopfner, K.P, Carell, T. | Deposit date: | 2010-06-07 | Release date: | 2010-11-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mechanism of Replication Blocking and Bypass of Y-Family Polymerase Eta by Bulky Acetylaminofluorene DNA Adducts. Proc.Natl.Acad.Sci.USA, 107, 2010
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5LBW
| Structure of the human quinone reductase 2 (NQO2) in complex with volitinib | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, ... | Authors: | Schneider, S, Medard, G, Kuester, B. | Deposit date: | 2016-06-17 | Release date: | 2017-11-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The target landscape of clinical kinase drugs. Science, 358, 2017
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5LBZ
| Structure of the human quinone reductase 2 (NQO2) in complex with pacritinib | Descriptor: | 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | Authors: | Schneider, S, Medard, G, Kuster, B. | Deposit date: | 2016-06-17 | Release date: | 2017-11-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The target landscape of clinical kinase drugs. Science, 358, 2017
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4CIS
| Structure of MutM in complex with carbocyclic 8-oxo-G containing DNA | Descriptor: | (R,R)-2,3-BUTANEDIOL, DNA, FORMAMIDOPYRIMIDIN DNA GLYCOSYLASE, ... | Authors: | Schneider, S, Sadeghian, K, Flaig, D, Blank, I.D, Strasser, R, Stathis, D, Winnacker, M, Carell, T, Ochsenfeld, C. | Deposit date: | 2013-12-15 | Release date: | 2014-06-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Ribose-protonated DNA base excision repair: a combined theoretical and experimental study. Angew. Chem. Int. Ed. Engl., 53, 2014
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4BW9
| PylRS Y306G, Y384F, I405R mutant in complex with AMP-PNP | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PENTAETHYLENE GLYCOL, ... | Authors: | Schneider, S, Vrabel, M, Gattner, M.J, Fluegel, V, Lopez-Carillo, V, Carell, T. | Deposit date: | 2013-07-01 | Release date: | 2013-07-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural Insights Into Incorporation of Norbornene Amino Acids for Click Modification of Proteins Chem.Bio.Chem., 14, 2013
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1AGB
| ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGRKKYKL-3R MUTATION) | Descriptor: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGRKKYKL - 3R MUTATION) | Authors: | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | Deposit date: | 1997-03-24 | Release date: | 1997-06-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8. J.Exp.Med., 184, 1996
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1AGE
| ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGKKKYRL-7R MUTATION) | Descriptor: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGKKKYRL - 7R MUTATION) | Authors: | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | Deposit date: | 1997-03-24 | Release date: | 1997-06-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8. J.Exp.Med., 184, 1996
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1AGD
| ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGKKKYKL-INDEX PEPTIDE) | Descriptor: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGKKKYKL - INDEX PEPTIDE) | Authors: | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | Deposit date: | 1997-03-24 | Release date: | 1997-06-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8. J.Exp.Med., 184, 1996
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1AGF
| ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGKKRYKL-5R MUTATION) | Descriptor: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGKKRYKL - 5R MUTATION) | Authors: | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | Deposit date: | 1997-03-24 | Release date: | 1997-06-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8. J.Exp.Med., 184, 1996
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4BWA
| PylRS Y306G, Y384F, I405R mutant in complex with adenylated norbornene | Descriptor: | 1,2-ETHANEDIOL, Adenylated Norbornene, DI(HYDROXYETHYL)ETHER, ... | Authors: | Schneider, S, Vrabel, M, Gattner, M.J, Fluegel, V, Lopez-Carillo, V, Carell, T. | Deposit date: | 2013-07-01 | Release date: | 2013-07-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structural Insights Into Incorporation of Norbornene Amino Acids for Click Modification of Proteins Chem.Bio.Chem., 14, 2013
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1AGC
| ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGKKKYQL-7Q MUTATION) | Descriptor: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGKKKYQL - 7Q MUTATION) | Authors: | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | Deposit date: | 1997-03-24 | Release date: | 1997-06-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8. J.Exp.Med., 184, 1996
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453D
| 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'-BENZIMIDAZOLE COMPLEX | Descriptor: | 4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-BENZIMIDAZOLE-2-YL-[4-HYDROXY-BENZENE], DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | Authors: | Neidle, S. | Deposit date: | 1999-02-18 | Release date: | 2000-05-15 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Symmetric bis-benzimidazoles, a new class of sequence-selective DNA-binding molecules J.Chem.Soc.,Chem.Commun., 1999
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1EEL
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2I5A
| Crystal structure of a DB1055-D(CGCGAATTCGCG)2 complex | Descriptor: | 2-{3'-[AMINO(IMINO)METHYL]BIPHENYL-4-YL}-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE, 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', MAGNESIUM ION | Authors: | Neidle, S, Lee, M.P.H. | Deposit date: | 2006-08-24 | Release date: | 2008-04-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal structure of a DB1055-D(CGCGAATTCGCG)2 complex To be Published
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4D5R
| Structure of N-terminally truncated A49 from Vaccinia Virus Western Reserve | Descriptor: | A49 | Authors: | Neidel, S, Maluquer de Motes, C, Mansur, D.S, Strnadova, P, Smith, G.L, Graham, S.C. | Deposit date: | 2014-11-07 | Release date: | 2015-01-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Vaccinia Virus Protein A49 is an Unexpected Member of the B-Cell Lymphoma (Bcl)-2 Protein Family J.Biol.Chem., 290, 2015
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4D5S
| Structure of A49 from Vaccinia Virus Western Reserve | Descriptor: | A49R | Authors: | Neidel, S, Maluquer de Motes, C, Mansur, D.S, Strnadova, P, Smith, G.L, Graham, S.C. | Deposit date: | 2014-11-07 | Release date: | 2015-01-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Vaccinia Virus Protein A49 is an Unexpected Member of the B-Cell Lymphoma (Bcl)-2 Protein Family J.Biol.Chem., 290, 2015
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4D5T
| Structure of N-terminally truncated A49 from Vaccinia Virus Western Reserve | Descriptor: | PROTEIN A49R, SULFATE ION | Authors: | Neidel, S, Maluquer de Motes, C, Mansur, D.S, Strnadova, P, Smith, G.L, Graham, S.C. | Deposit date: | 2014-11-07 | Release date: | 2015-01-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Vaccinia Virus Protein A49 is an Unexpected Member of the B-Cell Lymphoma (Bcl)-2 Protein Family J.Biol.Chem., 290, 2015
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4CA4
| Crystal structure of FimH lectin domain with the Tyr48Ala mutation, in complex with heptyl alpha-D-mannopyrannoside | Descriptor: | FIMH, heptyl alpha-D-mannopyranoside | Authors: | Rabbani, S, Bouckaert, J, Zalewski, A, Preston, R, Eid, S, Thompson, A, Puorger, C, Glockshuber, R, Ernst, B. | Deposit date: | 2013-10-06 | Release date: | 2014-10-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Mutation of Tyr137 of the universal Escherichia coli fimbrial adhesin FimH relaxes the tyrosine gate prior to mannose binding. IUCrJ, 4, 2017
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4BUQ
| Crystal structure of wild type FimH lectin domain in complex with heptyl alpha-D-mannopyrannoside | Descriptor: | FIMH, heptyl alpha-D-mannopyranoside | Authors: | Rabbani, S, Bouckaert, J, Zalewski, A, Preston, R, Eid, S, Thompson, A, Puorger, C, Glockshuber, R, Ernst, B. | Deposit date: | 2013-06-23 | Release date: | 2014-02-19 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.199 Å) | Cite: | Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of Fimh Acs Med.Chem.Lett., 4, 2013
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4BBX
| Discovery of a potent, selective and orally active PDE10A inhibitor for the treatment of schizophrenia | Descriptor: | 4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ... | Authors: | Bartolome-Nebreda, J.M, Conde-Ceide, S, Delgado, F, Martin, M.L, Martinez-Viturro, C.M, Pastor, J, Tong, H.M, Iturrino, L, Macdonald, G.J, Sanderson, W, Megens, A, Langlois, X, Somers, M, Vanhoof, G. | Deposit date: | 2012-09-28 | Release date: | 2013-10-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of a Potent, Selective and Orally Active Pde10A Inhibitor for the Potential Treatment of Schizophrenia. J.Med.Chem., 57, 2014
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