4U72
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![BU of 4u72 by Molmil](/molmil-images/mine/4u72) | Crystal structure of 4-phenylimidazole bound form of human indoleamine 2,3-dioxygenase (A260G mutant) | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4-PHENYL-1H-IMIDAZOLE, Indoleamine 2,3-dioxygenase 1, ... | Authors: | Sugimoto, H, Horitani, M, Kometani, E, Shiro, Y. | Deposit date: | 2014-07-30 | Release date: | 2015-09-02 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Conformation and Mobility of Active Site Loop is Critical for Substrate Binding and Inhibition in Human Indoleamine 2,3-Dioxygenase to be published
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4U81
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![BU of 4u81 by Molmil](/molmil-images/mine/4u81) | MEK1 Kinase bound to small molecule inhibitor G659 | Descriptor: | 8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Robarge, K.D, Ultsch, M.H, Weismann, C. | Deposit date: | 2014-07-31 | Release date: | 2014-09-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.701 Å) | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479. Bioorg.Med.Chem.Lett., 24, 2014
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4U74
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![BU of 4u74 by Molmil](/molmil-images/mine/4u74) | Crystal structure of 4-phenylimidazole bound form of human indoleamine 2,3-dioxygenase (G262A mutant) | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4-PHENYL-1H-IMIDAZOLE, Indoleamine 2,3-dioxygenase 1, ... | Authors: | Sugimoto, H, Horitani, M, Kometani, E, Shiro, Y. | Deposit date: | 2014-07-30 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Conformation and Mobility of Active Site Loop is Critical for Substrate Binding and Inhibition in Human Indoleamine 2,3-Dioxygenase to be published
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4U80
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![BU of 4u80 by Molmil](/molmil-images/mine/4u80) | MEK 1 kinase bound to G799 | Descriptor: | 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Ultsch, M.H, Robarge, K.D, Weismann, C. | Deposit date: | 2014-07-31 | Release date: | 2014-09-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479. Bioorg.Med.Chem.Lett., 24, 2014
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4U7Z
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![BU of 4u7z by Molmil](/molmil-images/mine/4u7z) | Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805 | Descriptor: | 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Robarge, K.D, Ultsch, M.H, Wiesmann, C. | Deposit date: | 2014-07-31 | Release date: | 2014-09-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.805 Å) | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479. Bioorg.Med.Chem.Lett., 24, 2014
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3I5N
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![BU of 3i5n by Molmil](/molmil-images/mine/3i5n) | Crystal structure of c-Met with triazolopyridazine inhibitor 13 | Descriptor: | 7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine, Hepatocyte growth factor receptor | Authors: | Bellon, S.F, Whittington, D.A, Long, A.M, Boezio, A.A. | Deposit date: | 2009-07-06 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and optimization of potent and selective triazolopyridazine series of c-Met inhibitors Bioorg.Med.Chem.Lett., 19, 2009
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7BQV
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![BU of 7bqv by Molmil](/molmil-images/mine/7bqv) | Cereblon in complex with SALL4 and (S)-5-hydroxythalidomide | Descriptor: | 2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxidanyl-isoindole-1,3-dione, Protein cereblon, SULFATE ION, ... | Authors: | Furihata, H, Miyauchi, Y, Asano, A, Tanokura, M, Miyakawa, T. | Deposit date: | 2020-03-25 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural bases of IMiD selectivity that emerges by 5-hydroxythalidomide. Nat Commun, 11, 2020
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7BQU
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![BU of 7bqu by Molmil](/molmil-images/mine/7bqu) | Cereblon in complex with SALL4 and (S)-thalidomide | Descriptor: | Protein cereblon, S-Thalidomide, Sal-like protein 4, ... | Authors: | Furihata, H, Miyauchi, Y, Asano, A, Tanokura, M, Miyakawa, T. | Deposit date: | 2020-03-25 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural bases of IMiD selectivity that emerges by 5-hydroxythalidomide. Nat Commun, 11, 2020
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6ZUH
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![BU of 6zuh by Molmil](/molmil-images/mine/6zuh) | Crystal Structure of Thrombin in complex with compound17 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin-2, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-22 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZUW
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![BU of 6zuw by Molmil](/molmil-images/mine/6zuw) | Crystal Structure of Thrombin in complex with compound40 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-23 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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2VLJ
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![BU of 2vlj by Molmil](/molmil-images/mine/2vlj) | The Structural Dynamics and Energetics of an Immunodominant T-cell Receptor are Programmed by its Vbeta Domain | Descriptor: | BETA-2-MICROGLOBULIN, FLU MATRIX PEPTIDE, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | Authors: | Ishizuka, J, Stewart-Jones, G, Van Der Merwe, A, Bell, J, Mcmichael, A, Jones, Y. | Deposit date: | 2008-01-15 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The Structural Dynamics and Energetics of an Immunodominant T-Cell Receptor are Programmed by its Vbeta Domain Immunity, 28, 2008
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2VLL
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![BU of 2vll by Molmil](/molmil-images/mine/2vll) | The Structural Dynamics and Energetics of an Immunodominant T-cell Receptor are Programmed by its Vbeta Domain | Descriptor: | BETA-2-MICROGLOBULIN, FLU MATRIX PEPTIDE, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | Authors: | Ishizuka, J, Stewart-Jones, G, Van Der Merwe, A, Bell, J, Mcmichael, A, Jones, Y. | Deposit date: | 2008-01-15 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Structural Dynamics and Energetics of an Immunodominant T-Cell Receptor are Programmed by its Vbeta Domain Immunity, 28, 2008
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2VLK
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![BU of 2vlk by Molmil](/molmil-images/mine/2vlk) | The Structural Dynamics and Energetics of an Immunodominant T-cell Receptor are Programmed by its Vbeta Domain | Descriptor: | BETA-2-MICROGLOBULIN, FLU MATRIX PEPTIDE, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | Authors: | Ishizuka, J, Stewart-Jones, G, Van Der Merwe, A, Bell, J, Mcmichael, A, Jones, Y. | Deposit date: | 2008-01-15 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The Structural Dynamics and Energetics of an Immunodominant T-Cell Receptor are Programmed by its Vbeta Domain Immunity, 28, 2008
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2VLR
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![BU of 2vlr by Molmil](/molmil-images/mine/2vlr) | The Structural Dynamics and Energetics of an Immunodominant T-cell Receptor are Programmed by its Vbeta Domain | Descriptor: | BETA-2-MICROGLOBULIN, FLU MATRIX PEPTIDE, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | Authors: | Ishizuka, J, Stewart-Jones, G, van der Merwe, A, Bell, J, McMichael, A, Jones, Y. | Deposit date: | 2008-01-15 | Release date: | 2008-01-22 | Last modified: | 2019-09-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Structural Dynamics and Energetics of an Immunodominant T-Cell Receptor are Programmed by its Vbeta Domain Immunity, 28, 2008
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2VB5
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![BU of 2vb5 by Molmil](/molmil-images/mine/2vb5) | Solution structure of W60G mutant of human beta2-microglobulin | Descriptor: | BETA-2-MICROGLOBULIN | Authors: | Esposito, G, Corazza, A, Rennella, E, Gumral, D, Mimmi, M.C, Fogolari, F, Viglino, P, Raimondi, S, Giorgetti, S, Bolognesi, B, Merlini, G, Stoppini, M, Bellotti, V. | Deposit date: | 2007-09-06 | Release date: | 2007-09-25 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | The Controlling Roles of Trp60 and Trp95 in Beta2-Microglobulin Function, Folding and Amyloid Aggregation Properties. J.Mol.Biol., 378, 2008
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2V2W
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![BU of 2v2w by Molmil](/molmil-images/mine/2v2w) | T CELL CROSS-REACTIVITY AND CONFORMATIONAL CHANGES DURING TCR ENGAGEMENT | Descriptor: | BETA-2 MICROGLOBULIN, HIV P17, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | Authors: | Lee, J.K, Stewart-Jones, G, Dong, T, Harlos, K, Di Gleria, K, Dorrell, L, Douek, D.C, Van Der Merwe, P.A, Jones, E.Y, Mcmichael, A.J. | Deposit date: | 2007-06-07 | Release date: | 2007-11-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | T Cell Cross-Reactivity and Conformational Changes During Tcr Engagement. J.Exp.Med., 200, 2004
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2V2X
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![BU of 2v2x by Molmil](/molmil-images/mine/2v2x) | T cell cross-reactivity and conformational changes during TCR engagement. | Descriptor: | BETA-2 MICROGLOBULIN, HIV P17, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | Authors: | Lee, J.K, Stewart-Jones, G, Dong, T, harlos, K, Di Gleria, K, Dorrell, L, Douek, D.C, van der Merwe, P.A, Jones, E.Y, McMichael, A.J. | Deposit date: | 2007-06-07 | Release date: | 2007-11-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | T Cell Cross-Reactivity and Conformational Changes During Tcr Engagement. J.Exp.Med., 200, 2004
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2UWE
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![BU of 2uwe by Molmil](/molmil-images/mine/2uwe) | Large CDR3a loop alteration as a function of MHC mutation | Descriptor: | AHIII TCR ALPHA CHAIN, AHIII TCR BETA CHAIN, BETA-2-MICROGLOBULIN, ... | Authors: | Miller, P.J, Pazy, Y, Conti, B, Riddle, D, Biddison, W.E, Appella, E, Collins, E.J. | Deposit date: | 2007-03-20 | Release date: | 2007-09-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Single Mhc Mutation Eliminates Enthalpy Associated with T Cell Receptor Binding. J.Mol.Biol., 373, 2007
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2MMF
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![BU of 2mmf by Molmil](/molmil-images/mine/2mmf) | Solution structure of AGA modified | Descriptor: | DNA_(5'-D(*CP*TP*AP*AP*(FAG)P*AP*TP*TP*CP*A)-3'), DNA_(5'-D(*TP*GP*AP*AP*TP*CP*TP*TP*AP*G)-3') | Authors: | Li, L, Stone, M. | Deposit date: | 2014-03-14 | Release date: | 2015-02-25 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | DNA Sequence Modulates Geometrical Isomerism of the trans-8,9-Dihydro-8-(2,6-diamino-4-oxo-3,4-dihydropyrimid-5-yl-formamido)-9-hydroxy Aflatoxin B1 Adduct. Chem.Res.Toxicol., 28, 2015
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2MMR
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![BU of 2mmr by Molmil](/molmil-images/mine/2mmr) | AGC FAPY modified duplex Major isomer | Descriptor: | DNA_(5'-D(*CP*TP*AP*AP*(FAG)P*CP*TP*TP*CP*A)-3'), DNA_(5'-D(*TP*GP*AP*AP*GP*CP*TP*TP*AP*G)-3') | Authors: | Li, L, Stone, M. | Deposit date: | 2014-03-17 | Release date: | 2015-02-25 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | DNA Sequence Modulates Geometrical Isomerism of the trans-8,9-Dihydro-8-(2,6-diamino-4-oxo-3,4-dihydropyrimid-5-yl-formamido)-9-hydroxy Aflatoxin B1 Adduct. Chem.Res.Toxicol., 28, 2015
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2JHO
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![BU of 2jho by Molmil](/molmil-images/mine/2jho) | Cyanomet Sperm Whale Myoglobin at 1.4A resolution | Descriptor: | CYANIDE ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Arcovito, A, Benfatto, M, Cianci, M, Hasnain, S.S, Nienhaus, K, Nienhaus, G.U, Savino, C, Strange, R.W, Vallone, B, Della Longa, S. | Deposit date: | 2007-02-23 | Release date: | 2007-04-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | X-ray structure analysis of a metalloprotein with enhanced active-site resolution using in situ x-ray absorption near edge structure spectroscopy. Proc. Natl. Acad. Sci. U.S.A., 104, 2007
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1PUT
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![BU of 1put by Molmil](/molmil-images/mine/1put) | AN NMR-DERIVED MODEL FOR THE SOLUTION STRUCTURE OF OXIDIZED PUTIDAREDOXIN, A 2FE, 2-S FERREDOXIN FROM PSEUDOMONAS | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, PUTIDAREDOXIN | Authors: | Pochapsky, T.C, Ye, X.M, Ratnaswamy, G, Lyons, T.A. | Deposit date: | 1994-07-09 | Release date: | 1994-09-30 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | An NMR-derived model for the solution structure of oxidized putidaredoxin, a 2-Fe, 2-S ferredoxin from Pseudomonas. Biochemistry, 33, 1994
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2CII
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![BU of 2cii by Molmil](/molmil-images/mine/2cii) | The crystal structure of H-2Db complexed with a partial peptide epitope suggests an MHC Class I assembly-intermediate | Descriptor: | BETA-2-MICROGLOBULIN, GLYCEROL, H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN D-B ALPHA CHAIN, ... | Authors: | Glithero, A, Tormo, J, Doering, K, Kojima, M, Jones, E.Y, Elliott, T. | Deposit date: | 2006-03-21 | Release date: | 2006-03-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | The crystal structure of H-2D(b) complexed with a partial peptide epitope suggests a major histocompatibility complex class I assembly intermediate. J. Biol. Chem., 281, 2006
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2MR7
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![BU of 2mr7 by Molmil](/molmil-images/mine/2mr7) | |
2MHZ
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![BU of 2mhz by Molmil](/molmil-images/mine/2mhz) | Structure of Exocyclic S,S N6,N6-(2,3-Dihydroxy-1,4-butadiyl)-2'-Deoxyadenosine Adduct Induced by 1,2,3,4-Diepoxybutane in DNA | Descriptor: | 5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3', 5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3' | Authors: | Kowal, E.A, Seneviratne, U, Wickramaratne, S, Doherty, K.E, Cao, X, Tretyakova, N, Stone, M.P. | Deposit date: | 2013-12-05 | Release date: | 2014-05-28 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structures of Exocyclic R,R- and S,S-N(6),N(6)-(2,3-Dihydroxybutan-1,4-diyl)-2'-Deoxyadenosine Adducts Induced by 1,2,3,4-Diepoxybutane. Chem.Res.Toxicol., 27, 2014
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