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1BRU
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BU of 1bru by Molmil
STRUCTURE OF PORCINE PANCREATIC ELASTASE COMPLEXED WITH THE ELASTASE INHIBITOR GR143783
Descriptor: 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL, ELASTASE
Authors:Jhoti, H, Singh, O.M.P, Wonacott, A.
Deposit date:1998-08-24
Release date:1999-08-25
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:
To be Published
1HTE
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BU of 1hte by Molmil
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
1HTF
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BU of 1htf by Molmil
X-RAY CRYSTALLOGRAPHIC STUDIES OF A SERIES OF PENICILLIN-DERIVED ASYMMETRIC INHIBITORS OF HIV-1 PROTEASE
Descriptor: 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL-2-PHENYLETHYL)AMIDE, 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 (2.2 Å)
Cite:X-ray crystallographic studies of a series of penicillin-derived asymmetric inhibitors of HIV-1 protease.
Biochemistry, 33, 1994
1HTG
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BU of 1htg by Molmil
X-RAY CRYSTALLOGRAPHIC STUDIES OF A SERIES OF PENICILLIN-DERIVED ASYMMETRIC INHIBITORS OF HIV-1 PROTEASE
Descriptor: 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2-YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE, 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 Å)
Cite:X-ray crystallographic studies of a series of penicillin-derived asymmetric inhibitors of HIV-1 protease.
Biochemistry, 33, 1994
1QHR
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BU of 1qhr by Molmil
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
1QJ6
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BU of 1qj6 by Molmil
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
1QJ7
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BU of 1qj7 by Molmil
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
1QJ1
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BU of 1qj1 by Molmil
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
1AWF
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BU of 1awf by Molmil
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
1AWH
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BU of 1awh by Molmil
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:2018-04-18
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
5FPS
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BU of 5fps by Molmil
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
5FPT
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BU of 5fpt by Molmil
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
5FPR
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BU of 5fpr by Molmil
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
5FPO
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BU of 5fpo by Molmil
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
5FP5
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BU of 5fp5 by Molmil
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
5FP6
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BU of 5fp6 by Molmil
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
5FPE
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BU of 5fpe by Molmil
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
5FPN
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BU of 5fpn by Molmil
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
5FPM
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BU of 5fpm by Molmil
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
5FPD
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BU of 5fpd by Molmil
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
1W7H
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BU of 1w7h by Molmil
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
2W96
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BU of 2w96 by Molmil
Crystal Structure of CDK4 in complex with a D-type cyclin
Descriptor: CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1, GLYCEROL
Authors:Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H.
Deposit date:2009-01-21
Release date:2009-03-10
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
2W99
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BU of 2w99 by Molmil
Crystal Structure of CDK4 in complex with a D-type cyclin
Descriptor: CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1
Authors:Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H.
Deposit date:2009-01-22
Release date:2009-03-10
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
2W9F
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BU of 2w9f by Molmil
Crystal Structure of CDK4 in complex with a D-type cyclin
Descriptor: CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1
Authors:Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H.
Deposit date:2009-01-23
Release date:2009-03-10
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
2W9Z
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BU of 2w9z by Molmil
Crystal Structure of CDK4 in complex with a D-type cyclin
Descriptor: CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1
Authors:Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H.
Deposit date:2009-01-30
Release date:2009-03-10
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009

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