3RMO
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![BU of 3rmo by Molmil](/molmil-images/mine/3rmo) | Human Thrombin in complex with MI004 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-21 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RM0
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![BU of 3rm0 by Molmil](/molmil-images/mine/3rm0) | Human Thrombin in complex with MI354 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-20 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3SHC
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![BU of 3shc by Molmil](/molmil-images/mine/3shc) | Human Thrombin In Complex With UBTHR101 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-06-16 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3SI3
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![BU of 3si3 by Molmil](/molmil-images/mine/3si3) | Human Thrombin In Complex With UBTHR103 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-06-17 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3RMM
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![BU of 3rmm by Molmil](/molmil-images/mine/3rmm) | Human Thrombin in complex with MI332 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-21 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3QTO
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![BU of 3qto by Molmil](/molmil-images/mine/3qto) | Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-02-23 | Release date: | 2012-02-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3UWJ
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![BU of 3uwj by Molmil](/molmil-images/mine/3uwj) | Human Thrombin In Complex With MI353 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-12-02 | Release date: | 2012-12-12 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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4H57
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![BU of 4h57 by Molmil](/molmil-images/mine/4h57) | Thermolysin inhibition | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | Deposit date: | 2012-09-18 | Release date: | 2012-10-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin. Angew.Chem.Int.Ed.Engl., 52, 2013
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5IO6
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![BU of 5io6 by Molmil](/molmil-images/mine/5io6) | |
5IO7
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![BU of 5io7 by Molmil](/molmil-images/mine/5io7) | |
5IO5
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![BU of 5io5 by Molmil](/molmil-images/mine/5io5) | |
3FLF
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![BU of 3flf by Molmil](/molmil-images/mine/3flf) | Thermolysin inhibition | Descriptor: | CALCIUM ION, GLYCEROL, N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine, ... | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | Deposit date: | 2008-12-18 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin. Biochim.Biophys.Acta, 1800, 2010
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3FV4
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![BU of 3fv4 by Molmil](/molmil-images/mine/3fv4) | Thermolysin inhibition | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | Deposit date: | 2009-01-15 | Release date: | 2010-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin. Biochim.Biophys.Acta, 1800, 2010
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3FVP
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![BU of 3fvp by Molmil](/molmil-images/mine/3fvp) | Thermolysin inhibition | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | Deposit date: | 2009-01-16 | Release date: | 2010-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Thermolysin inhibition To be Published
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8AT6
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![BU of 8at6 by Molmil](/molmil-images/mine/8at6) | Cryo-EM structure of yeast Elp456 subcomplex | Descriptor: | Elongator complex protein 4, Elongator complex protein 5, Elongator complex protein 6 | Authors: | Jaciuk, M, Scherf, D, Kaszuba, K, Gaik, M, Koscielniak, A, Krutyholowa, R, Rawski, M, Indyka, P, Biela, A, Dobosz, D, Lin, T.-Y, Abbassi, N, Hammermeister, A, Chramiec-Glabik, A, Kosinski, J, Schaffrath, R, Glatt, S. | Deposit date: | 2022-08-22 | Release date: | 2022-12-07 | Last modified: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Cryo-EM structure of the fully assembled Elongator complex. Nucleic Acids Res., 51, 2023
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8ASW
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![BU of 8asw by Molmil](/molmil-images/mine/8asw) | Cryo-EM structure of yeast Elp123 in complex with alanine tRNA | Descriptor: | 5'-DEOXYADENOSINE, Alanine tRNA, Elongator complex protein 1, ... | Authors: | Jaciuk, M, Scherf, D, Kaszuba, K, Gaik, M, Koscielniak, A, Krutyholowa, R, Rawski, M, Indyka, P, Biela, A, Dobosz, D, Lin, T.-Y, Abbassi, N, Hammermeister, A, Chramiec-Glabik, A, Kosinski, J, Schaffrath, R, Glatt, S. | Deposit date: | 2022-08-21 | Release date: | 2022-12-07 | Last modified: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (3.96 Å) | Cite: | Cryo-EM structure of the fully assembled Elongator complex. Nucleic Acids Res., 51, 2023
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8AVG
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![BU of 8avg by Molmil](/molmil-images/mine/8avg) | Cryo-EM structure of mouse Elp123 with bound SAM | Descriptor: | Elongator complex protein 1, Elongator complex protein 2, Elongator complex protein 3, ... | Authors: | Jaciuk, M, Scherf, D, Kaszuba, K, Gaik, M, Koscielniak, A, Krutyholowa, R, Rawski, M, Indyka, P, Biela, A, Dobosz, D, Lin, T.-Y, Abbassi, N, Hammermeister, A, Chramiec-Glabik, A, Kosinski, J, Schaffrath, R, Glatt, S. | Deposit date: | 2022-08-26 | Release date: | 2022-12-07 | Last modified: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (4.01 Å) | Cite: | Cryo-EM structure of the fully assembled Elongator complex. Nucleic Acids Res., 51, 2023
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8ASV
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![BU of 8asv by Molmil](/molmil-images/mine/8asv) | Cryo-EM structure of yeast Elongator complex | Descriptor: | Elongator complex protein 1, Elongator complex protein 2, Elongator complex protein 3, ... | Authors: | Jaciuk, M, Scherf, D, Kaszuba, K, Gaik, M, Koscielniak, A, Krutyholowa, R, Rawski, M, Indyka, P, Biela, A, Dobosz, D, Lin, T.-Y, Abbassi, N, Hammermeister, A, Chramiec-Glabik, A, Kosinski, J, Schaffrath, R, Glatt, S. | Deposit date: | 2022-08-21 | Release date: | 2022-12-07 | Last modified: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (4.35 Å) | Cite: | Cryo-EM structure of the fully assembled Elongator complex. Nucleic Acids Res., 51, 2023
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4PCZ
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![BU of 4pcz by Molmil](/molmil-images/mine/4pcz) | Crystal structure of a complex between R247G LlFPG mutant and a THF containing DNA | Descriptor: | DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), Formamidopyrimidine-DNA glycosylase, ... | Authors: | Coste, F, Castaing, B. | Deposit date: | 2014-04-17 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Zinc finger oxidation of Fpg/Nei DNA glycosylases by 2-thioxanthine: biochemical and X-ray structural characterization. Nucleic Acids Res., 42, 2014
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4PDI
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![BU of 4pdi by Molmil](/molmil-images/mine/4pdi) | |
4PD2
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![BU of 4pd2 by Molmil](/molmil-images/mine/4pd2) | Crystal structure of a complex between a C248GH LlFpg mutant and a THF containing DNA | Descriptor: | DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), Formamidopyrimidine-DNA glycosylase, ... | Authors: | Coste, F, Castaing, B. | Deposit date: | 2014-04-17 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Zinc finger oxidation of Fpg/Nei DNA glycosylases by 2-thioxanthine: biochemical and X-ray structural characterization. Nucleic Acids Res., 42, 2014
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4PDG
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![BU of 4pdg by Molmil](/molmil-images/mine/4pdg) | Crystal structure of a complex between an inhibited LlFpg and a THF containing DNA | Descriptor: | 2-sulfanyl-1,9-dihydro-6H-purin-6-one, DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), ... | Authors: | Coste, F, Castaing, B. | Deposit date: | 2014-04-18 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Zinc finger oxidation of Fpg/Nei DNA glycosylases by 2-thioxanthine: biochemical and X-ray structural characterization. Nucleic Acids Res., 42, 2014
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7SH0
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![BU of 7sh0 by Molmil](/molmil-images/mine/7sh0) | CRYSTAL STRUCTURE OF ENDOPLASMIC RETICULUM AMINOPEPTIDASE 2 (ERAP2) COMPLEX WITH A HIGHLY SELECTIVE AND POTENT SMALL MOLECULE | Descriptor: | (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[4-({[5-(pyridin-2-yl)thiophene-2-sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Li, L, Bouvier, M. | Deposit date: | 2021-10-07 | Release date: | 2022-07-20 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Discovery of the First Selective Nanomolar Inhibitors of ERAP2 by Kinetic Target-Guided Synthesis. Angew.Chem.Int.Ed.Engl., 61, 2022
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5LKF
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![BU of 5lkf by Molmil](/molmil-images/mine/5lkf) | |
5LKE
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![BU of 5lke by Molmil](/molmil-images/mine/5lke) | |