4NEJ
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![BU of 4nej by Molmil](/molmil-images/mine/4nej) | Small molecular fragment bound to crystal contact interface of Interleukin-2 | Descriptor: | 5-methylfuran-2-carboxylic acid, Interleukin-2 | Authors: | Brenke, R, Jehle, S, Vajda, S, Allen, K.N, Kozakov, D. | Deposit date: | 2013-10-29 | Release date: | 2014-11-19 | Method: | X-RAY DIFFRACTION (1.919 Å) | Cite: | Small molecular fragments bound to binding energy hot-spot in crystal contact interface of Interleukin-2 To be Published
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1K4H
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![BU of 1k4h by Molmil](/molmil-images/mine/1k4h) | CRYSTAL STRUCTURE OF TRNA-GUANINE TRANSGLYCOSYLASE (TGT) COMPLEXED WITH 2,6-Diamino-8-propylsulfanylmethyl-3H-quinazoline-4-one | Descriptor: | 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE, TRNA-GUANINE-TRANSGLYCOSYLASE, ZINC ION | Authors: | Brenk, R, Meyer, E.A, Castellano, R.K, Furler, M, Stubbs, M.T, Klebe, G, Diederich, F. | Deposit date: | 2001-10-08 | Release date: | 2002-04-24 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity. Chembiochem, 3, 2002
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1K4G
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![BU of 1k4g by Molmil](/molmil-images/mine/1k4g) | CRYSTAL STRUCTURE OF TRNA-GUANINE TRANSGLYCOSYLASE (TGT) COMPLEXED WITH 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE | Descriptor: | 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE, TRNA-GUANINE TRANSGLYCOSYLASE, ZINC ION | Authors: | Brenk, R, Meyer, E.A, Castellano, R.K, Furler, M, Stubbs, M.T, Klebe, G, Diederich, F. | Deposit date: | 2001-10-08 | Release date: | 2002-04-24 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity. ChemBioChem, 3, 2002
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2EUU
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![BU of 2euu by Molmil](/molmil-images/mine/2euu) | Cytochrome c peroxidase (CCP) in complex with 1H-imidazol-2-ylmethanol | Descriptor: | 1H-IMIDAZOL-2-YLMETHANOL, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-10-29 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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1S39
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![BU of 1s39 by Molmil](/molmil-images/mine/1s39) | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-aminoquinazolin-4(3H)-one | Descriptor: | 2-AMINOQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase | Authors: | Brenk, R, Meyer, E.A, Reuter, K, Garcia, G.A, Stubbs, M.T, Klebe, G. | Deposit date: | 2004-01-12 | Release date: | 2004-11-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Synthesis and In Vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-Based Inhibitors for tRNA-Guanine Transglycosylase (TGT) HELV.CHIM.ACTA, 87, 2004
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6EU5
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![BU of 6eu5 by Molmil](/molmil-images/mine/6eu5) | Leishmania major N-myristoyltransferase with bound myristoyl-CoA and inhibitor | Descriptor: | 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA | Authors: | Brenk, R, Kehrein, J, Kersten, C. | Deposit date: | 2017-10-27 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.496083 Å) | Cite: | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System. J.Med.Chem., 2019
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2AS2
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![BU of 2as2 by Molmil](/molmil-images/mine/2as2) | cytochrome c peroxidase in complex with 2-iminopiperidine | Descriptor: | Cytochrome c peroxidase, mitochondrial, PIPERIDIN-2-IMINE, ... | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-08-22 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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2AS4
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![BU of 2as4 by Molmil](/molmil-images/mine/2as4) | cytochrome c peroxidase in complex with 3-fluorocatechol | Descriptor: | 3-FLUOROBENZENE-1,2-DIOL, Cytochrome c peroxidase, mitochondrial, ... | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-08-22 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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6F56
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![BU of 6f56 by Molmil](/molmil-images/mine/6f56) | |
2AQD
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![BU of 2aqd by Molmil](/molmil-images/mine/2aqd) | cytochrome c peroxidase (CCP) in complex with 2,5-diaminopyridine | Descriptor: | Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-08-17 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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5SNH
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![BU of 5snh by Molmil](/molmil-images/mine/5snh) | |
5SNO
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![BU of 5sno by Molmil](/molmil-images/mine/5sno) | |
5SO4
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![BU of 5so4 by Molmil](/molmil-images/mine/5so4) | |
2AS3
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![BU of 2as3 by Molmil](/molmil-images/mine/2as3) | cytochrome c peroxidase in complex with phenol | Descriptor: | Cytochrome c peroxidase, mitochondrial, PHENOL, ... | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-08-22 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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2AS6
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![BU of 2as6 by Molmil](/molmil-images/mine/2as6) | cytochrome c peroxidase in complex with cyclopentylamine | Descriptor: | CYCLOPENTANAMINE, Cytochrome c peroxidase, mitochondrial, ... | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-08-22 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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2AS1
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![BU of 2as1 by Molmil](/molmil-images/mine/2as1) | cytochrome c peroxidase in complex with thiopheneamidine | Descriptor: | Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-08-22 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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5SN7
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![BU of 5sn7 by Molmil](/molmil-images/mine/5sn7) | |
5SNL
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![BU of 5snl by Molmil](/molmil-images/mine/5snl) | PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z2027049478 | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, DIMETHYL SULFOXIDE, ... | Authors: | Brenk, R, Georgiou, C. | Deposit date: | 2022-05-30 | Release date: | 2023-12-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | PanDDA analysis group deposition Chemrxiv, 2023
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5SNT
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![BU of 5snt by Molmil](/molmil-images/mine/5snt) | |
5SO2
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![BU of 5so2 by Molmil](/molmil-images/mine/5so2) | |
5SOC
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![BU of 5soc by Molmil](/molmil-images/mine/5soc) | |
5SNB
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![BU of 5snb by Molmil](/molmil-images/mine/5snb) | |
5SNF
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![BU of 5snf by Molmil](/molmil-images/mine/5snf) | |
5SNR
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![BU of 5snr by Molmil](/molmil-images/mine/5snr) | |
5SNZ
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![BU of 5snz by Molmil](/molmil-images/mine/5snz) | |