2Y5F
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![BU of 2y5f by Molmil](/molmil-images/mine/2y5f) | FACTOR XA - CATION INHIBITOR COMPLEX | Descriptor: | (3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,2-OXAZOL-3-YL]-2-[3-[1-(2-HYDROXYETHYL)PYRROLIDIN-1-IUM-1-YL]PROPYL]-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZINE-1,3-DIONE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ... | Authors: | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | Deposit date: | 2011-01-13 | Release date: | 2011-12-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water. Chemistry, 18, 2012
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2Y5H
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![BU of 2y5h by Molmil](/molmil-images/mine/2y5h) | FACTOR XA - CATION INHIBITOR COMPLEX | Descriptor: | 3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ... | Authors: | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | Deposit date: | 2011-01-13 | Release date: | 2011-12-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water. Chemistry, 18, 2012
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2Y5G
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![BU of 2y5g by Molmil](/molmil-images/mine/2y5g) | FACTOR XA - CATION INHIBITOR COMPLEX | Descriptor: | 3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ... | Authors: | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | Deposit date: | 2011-01-13 | Release date: | 2011-12-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water. Chemistry, 18, 2012
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4AXM
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![BU of 4axm by Molmil](/molmil-images/mine/4axm) | TRIAZINE CATHEPSIN INHIBITOR COMPLEX | Descriptor: | 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide, CATHEPSIN L1, GLYCEROL | Authors: | Ehmke, V, Diederich, F, Banner, D.W, Benz, J. | Deposit date: | 2012-06-13 | Release date: | 2013-05-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Optimization of Triazine Nitriles as Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-Ray Crystal Structure Analysis with Human Cathepsin L Chemmedchem, 8, 2013
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3C2Y
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![BU of 3c2y by Molmil](/molmil-images/mine/3c2y) | tRNA-Guanine Transglycosylase (TGT) in complex with 6-Amino-2-methyl-1,7-dihydro-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ritschel, T, Heine, A, Klebe, G. | Deposit date: | 2008-01-26 | Release date: | 2009-02-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT Chembiochem, 10, 2009
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3U81
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![BU of 3u81 by Molmil](/molmil-images/mine/3u81) | Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase | Descriptor: | Catechol O-methyltransferase, POTASSIUM ION, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2011-10-15 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors. Acta Crystallogr.,Sect.D, 68, 2012
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5JGO
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![BU of 5jgo by Molmil](/molmil-images/mine/5jgo) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with allyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2016-04-20 | Release date: | 2017-05-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Carbamate-protected lin-Benzoguanines as promising candidates for improving solubility and membrane permeability To be published
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5J9O
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![BU of 5j9o by Molmil](/molmil-images/mine/5j9o) | |
5JGM
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![BU of 5jgm by Molmil](/molmil-images/mine/5jgm) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with ethyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2016-04-20 | Release date: | 2017-05-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Carbamate-protected lin-Benzoguanines as promising candidates for improving solubility and membrane permeability To be Published
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5J9N
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![BU of 5j9n by Molmil](/molmil-images/mine/5j9n) | |
1JR4
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![BU of 1jr4 by Molmil](/molmil-images/mine/1jr4) | CATECHOL O-METHYLTRANSFERASE BISUBSTRATE-INHIBITOR COMPLEX | Descriptor: | CATECHOL O-METHYLTRANSFERASE, SOLUBLE FORM, MAGNESIUM ION, ... | Authors: | Ruf, A, Stihle, M. | Deposit date: | 2001-08-10 | Release date: | 2002-08-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | X-ray Crystal Structure of a Bisubstrate Inhibitor Bound to the Enzyme Catechol-O-methyltransferase: A Dramatic Effect of Inhibitor Preorganization on Binding Affinity. Angew.Chem.Int.Ed.Engl., 40, 2001
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4TMR
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![BU of 4tmr by Molmil](/molmil-images/mine/4tmr) | Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 99S: methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate . | Descriptor: | CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], Serine hydroxymethyltransferase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C. | Deposit date: | 2014-06-02 | Release date: | 2015-03-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities. J.Med.Chem., 58, 2015
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4FR1
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![BU of 4fr1 by Molmil](/molmil-images/mine/4fr1) | |
4FSA
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![BU of 4fsa by Molmil](/molmil-images/mine/4fsa) | |
4FPS
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![BU of 4fps by Molmil](/molmil-images/mine/4fps) | tRNA-Guanine Transglycosylase in complex with adamantyl-substituted lin-benzoguanine ligand | Descriptor: | 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Immekus, F, Klebe, G. | Deposit date: | 2012-06-22 | Release date: | 2013-07-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Studies on TGT homodimer interface To be Published
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4FR6
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![BU of 4fr6 by Molmil](/molmil-images/mine/4fr6) | |
4GI4
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![BU of 4gi4 by Molmil](/molmil-images/mine/4gi4) | |
4GG9
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![BU of 4gg9 by Molmil](/molmil-images/mine/4gg9) | |
4GH3
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![BU of 4gh3 by Molmil](/molmil-images/mine/4gh3) | |
4GKT
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![BU of 4gkt by Molmil](/molmil-images/mine/4gkt) | |
4GHR
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![BU of 4ghr by Molmil](/molmil-images/mine/4ghr) | |
4GH1
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![BU of 4gh1 by Molmil](/molmil-images/mine/4gh1) | |
4GIY
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![BU of 4giy by Molmil](/molmil-images/mine/4giy) | |
3HVH
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![BU of 3hvh by Molmil](/molmil-images/mine/3hvh) | Rat catechol O-methyltransferase in complex with a catechol-type, N6-methyladenine-containing bisubstrate inhibitor | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2009-06-16 | Release date: | 2009-10-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor. Angew.Chem.Int.Ed.Engl., 48, 2009
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3HVI
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![BU of 3hvi by Molmil](/molmil-images/mine/3hvi) | Rat catechol O-methyltransferase in complex with a catechol-type, N6-ethyladenine-containing bisubstrate inhibitor | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ... | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2009-06-16 | Release date: | 2009-10-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor. Angew.Chem.Int.Ed.Engl., 48, 2009
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