1AWH
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![BU of 1awh by Molmil](/molmil-images/mine/1awh) | NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT | Descriptor: | 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HYDROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID, ALPHA THROMBIN | Authors: | Jhoti, H, Cleasby, A, Wonacott, A. | Deposit date: | 1997-10-02 | Release date: | 1998-10-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies. Biochemistry, 37, 1998
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1AWF
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![BU of 1awf by Molmil](/molmil-images/mine/1awf) | NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT | Descriptor: | ALPHA THROMBIN, HIRUGEN, R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,16-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER | Authors: | Jhoti, H, Cleasby, A, Wonacott, A. | Deposit date: | 1997-10-02 | Release date: | 1998-10-28 | Last modified: | 2018-04-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies. Biochemistry, 37, 1998
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1HTG
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![BU of 1htg by Molmil](/molmil-images/mine/1htg) | |
1HTE
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![BU of 1hte by Molmil](/molmil-images/mine/1hte) | X-RAY CRYSTALLOGRAPHIC STUDIES OF A SERIES OF PENICILLIN-DERIVED ASYMMETRIC INHIBITORS OF HIV-1 PROTEASE | Descriptor: | (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID, HIV-1 PROTEASE | Authors: | Jhoti, H, Wonacott, A, Murray-Rust, P. | Deposit date: | 1994-04-29 | Release date: | 1994-07-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-ray crystallographic studies of a series of penicillin-derived asymmetric inhibitors of HIV-1 protease. Biochemistry, 33, 1994
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1HTF
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![BU of 1htf by Molmil](/molmil-images/mine/1htf) | |
1BRU
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![BU of 1bru by Molmil](/molmil-images/mine/1bru) | |
1QJ1
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![BU of 1qj1 by Molmil](/molmil-images/mine/1qj1) | Novel Covalent Active Site Thrombin Inhibitors | Descriptor: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | Authors: | Jhoti, H, Cleasby, A. | Deposit date: | 1999-06-21 | Release date: | 2000-06-22 | Last modified: | 2018-05-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template Biochemistry, 38, 1999
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5FPS
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![BU of 5fps by Molmil](/molmil-images/mine/5fps) | Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 3-aminobenzene-1,2-dicarboxylic acid (AT1246) in an alternate binding site. | Descriptor: | 3-AMINOBENZENE-1,2-DICARBOXYLIC ACID, HEPATITIS C VIRUS FULL-LENGTH NS3 COMPLEX | Authors: | Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M, Williams, P.A. | Deposit date: | 2015-12-02 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPT
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![BU of 5fpt by Molmil](/molmil-images/mine/5fpt) | Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 2-(1-methyl-1H-indol-3-yl)acetic acid (AT3437) in an alternate binding site. | Descriptor: | (1-methyl-1H-indol-3-yl)acetic acid, HEPATITIS C VIRUS FULL-LENGTH NS3 COMPLEX | Authors: | Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M, Pathuri, P, Williams, P.A. | Deposit date: | 2015-12-02 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPN
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![BU of 5fpn by Molmil](/molmil-images/mine/5fpn) | Structure of heat shock-related 70kDA protein 2 with small-molecule ligand 3,5-dimethyl-1H-pyrazole-4-carboxylic acid (AT9084) in an alternate binding site. | Descriptor: | 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID, HEAT SHOCK-RELATED 70 KDA PROTEIN 2 | Authors: | Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-12-02 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPE
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![BU of 5fpe by Molmil](/molmil-images/mine/5fpe) | Structure of heat shock-related 70kDA protein 2 with small-molecule ligand 1H-1,2,4-triazol-3-amine (AT485) in an alternate binding site. | Descriptor: | 3-AMINO-1,2,4-TRIAZOLE, HEAT SHOCK-RELATED 70KDA PROTEIN 2 | Authors: | Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-11-28 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPO
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![BU of 5fpo by Molmil](/molmil-images/mine/5fpo) | Structure of Bacterial DNA Ligase with small-molecule ligand 1H- indazol-7-amine (AT4213) in an alternate binding site. | Descriptor: | 1H-indazol-7-amine, DNA LIGASE | Authors: | Jhoti, H, Ludlow, R.F, Pathuri, P, Saini, H.K, Tickle, I.J, Tisi, D, Verdonk, M, Williams, P.A. | Deposit date: | 2015-12-02 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPR
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![BU of 5fpr by Molmil](/molmil-images/mine/5fpr) | Structure of Bacterial DNA Ligase with small-molecule ligand pyrimidin-2-amine (AT371) in an alternate binding site. | Descriptor: | DNA LIGASE, PYRIMIDIN-2-AMINE, SULFATE ION | Authors: | Jhoti, H, Ludlow, R.F, Pathuri, P, Saini, H.K, Tickle, I.J, Tisi, D, Verdonk, M, Williams, P.A. | Deposit date: | 2015-12-02 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPD
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![BU of 5fpd by Molmil](/molmil-images/mine/5fpd) | Structure of heat shock-related 70kDA protein 2 with small-molecule ligand pyrazine-2-carboxamide (AT513) in an alternate binding site. | Descriptor: | HEAT SHOCK-RELATED 70KDA PROTEIN 2, PYRAZINE-2-CARBOXAMIDE | Authors: | Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-11-28 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPM
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![BU of 5fpm by Molmil](/molmil-images/mine/5fpm) | Structure of heat shock-related 70kDA protein 2 with small-molecule ligand 5-phenyl-1,3,4-oxadiazole-2-thiol (AT809) in an alternate binding site. | Descriptor: | 5-PHENYL-1,3,4-OXADIAZOLE-2-THIOL, HEAT SHOCK-RELATED 70KDA PROTEIN 2 | Authors: | Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-12-02 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FP5
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![BU of 5fp5 by Molmil](/molmil-images/mine/5fp5) | Structure of cyclin-dependent kinase 2 with small-molecule ligand 4- fluorobenzoic acid (AT222) in an alternate binding site. | Descriptor: | 4-fluorobenzoic acid, ACETYL GROUP, CYCLIN-DEPENDENT KINASE 2 | Authors: | Jhoti, H, Ludlow, R.F, O'Reilly, M, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-11-27 | Release date: | 2015-12-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FP6
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![BU of 5fp6 by Molmil](/molmil-images/mine/5fp6) | Structure of cyclin-dependent kinase 2 with small-molecule ligand 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol (AT17833) in an alternate binding site. | Descriptor: | 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol, CYCLIN-DEPENDENT KINASE 2 | Authors: | Jhoti, H, Ludlow, R.F, O'Reilly, M, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-11-27 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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1QHR
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![BU of 1qhr by Molmil](/molmil-images/mine/1qhr) | NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS | Descriptor: | 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE, ALPHA THROMBIN, HIRUGEN | Authors: | Jhoti, H, Cleasby, A, Reid, S, Thomas, P, Wonacott, A. | Deposit date: | 1999-05-26 | Release date: | 2000-05-31 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of thrombin complexed to a novel series of synthetic inhibitors containing a 5,5-trans-lactone template. Biochemistry, 38, 1999
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1QJ6
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![BU of 1qj6 by Molmil](/molmil-images/mine/1qj6) | Novel Covalent Active Site Thrombin Inhibitors | Descriptor: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | Authors: | Jhoti, H, Cleasby, A. | Deposit date: | 1999-06-22 | Release date: | 2000-06-22 | Last modified: | 2018-05-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template Biochemistry, 38, 1999
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1QJ7
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![BU of 1qj7 by Molmil](/molmil-images/mine/1qj7) | Novel Covalent Active Site Thrombin Inhibitors | Descriptor: | 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | Authors: | Jhoti, H, Cleasby, A. | Deposit date: | 1999-06-22 | Release date: | 2000-06-22 | Last modified: | 2018-05-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template Biochemistry, 38, 1999
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1W7H
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![BU of 1w7h by Molmil](/molmil-images/mine/1w7h) | p38 Kinase crystal structure in complex with small molecule inhibitor | Descriptor: | 3-(BENZYLOXY)PYRIDIN-2-AMINE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | Authors: | Jhoti, H, Gill, A, Cleasby, A, Devine, L. | Deposit date: | 2004-09-02 | Release date: | 2005-02-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.214 Å) | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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1W82
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![BU of 1w82 by Molmil](/molmil-images/mine/1w82) | p38 Kinase crystal structure in complex with small molecule inhibitor | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA | Authors: | Tickle, J, Jhoti, H, Cleasby, A, Devine, L. | Deposit date: | 2004-09-16 | Release date: | 2005-02-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation J.Med.Chem., 48, 2005
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1W84
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![BU of 1w84 by Molmil](/molmil-images/mine/1w84) | p38 Kinase crystal structure in complex with small molecule inhibitor | Descriptor: | 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | Authors: | Tickle, J, Jhoti, H, Cleasby, A, Devine, L. | Deposit date: | 2004-09-16 | Release date: | 2005-02-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of novel p38alpha MAP kinase inhibitors using fragment-based lead generation. J. Med. Chem., 48, 2005
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1RRG
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![BU of 1rrg by Molmil](/molmil-images/mine/1rrg) | NON-MYRISTOYLATED RAT ADP-RIBOSYLATION FACTOR-1 COMPLEXED WITH GDP, DIMERIC CRYSTAL FORM | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, RAT ADP-RIBOSYLATION FACTOR-1 | Authors: | Greasley, S.E, Jhoti, H, Bax, B. | Deposit date: | 1995-12-16 | Release date: | 1996-06-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The structure of rat ADP-ribosylation factor-1 (ARF-1) complexed to GDP determined from two different crystal forms. Nat.Struct.Biol., 2, 1995
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4B6F
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![BU of 4b6f by Molmil](/molmil-images/mine/4b6f) | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (4-phenoxyphenyl)methylazanium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, ... | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | Deposit date: | 2012-08-09 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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