5FPY
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![BU of 5fpy by Molmil](/molmil-images/mine/5fpy) | Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 5-bromo-1-methyl-1H-indole-2-carboxylic acid (AT21457) in an alternate binding site. | Descriptor: | 5-bromo-1-methyl-1H-indole-2-carboxylic acid, SERINE PROTEASE NS3 | Authors: | Davies, T.G, Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-12-03 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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1WAY
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![BU of 1way by Molmil](/molmil-images/mine/1way) | Active site thrombin inhibitors | Descriptor: | 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE, DIMETHYL SULFOXIDE, HIRUGEN, ... | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | Deposit date: | 2004-10-28 | Release date: | 2005-01-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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1WBG
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![BU of 1wbg by Molmil](/molmil-images/mine/1wbg) | Active site thrombin inhibitors | Descriptor: | 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE, DIMETHYL SULFOXIDE, HIRUGEN, ... | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | Deposit date: | 2004-11-01 | Release date: | 2005-01-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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1GN3
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![BU of 1gn3 by Molmil](/molmil-images/mine/1gn3) | H145Q mutant of Mycobacterium tuberculosis iron-superoxide dismutase. | Descriptor: | FE (III) ION, SUPEROXIDE DISMUTASE | Authors: | Bunting, K.A, Cooper, J.B, Badasso, M.O, Tickle, I.J, Newton, M, Wood, S.P, Zhang, Y, Young, D.B. | Deposit date: | 2001-10-02 | Release date: | 2001-10-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (4 Å) | Cite: | Engineering a Change in the Metal-Ion Specificity of the Iron-Depedent Superoxide Dismutase from Mycobacterium Tuberculosis. X-Ray Structure Analysis of Site-Directed Mutants. Eur.J.Biochem., 251, 1998
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1GCN
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![BU of 1gcn by Molmil](/molmil-images/mine/1gcn) | |
1SAC
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![BU of 1sac by Molmil](/molmil-images/mine/1sac) | THE STRUCTURE OF PENTAMERIC HUMAN SERUM AMYLOID P COMPONENT | Descriptor: | ACETIC ACID, CALCIUM ION, SERUM AMYLOID P COMPONENT | Authors: | White, H.E, Emsley, J, O'Hara, B.P, Oliva, G, Srinivasan, N, Tickle, I.J, Blundell, T.L, Pepys, M.B, Wood, S.P. | Deposit date: | 1994-01-27 | Release date: | 1994-05-31 | Last modified: | 2019-08-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of pentameric human serum amyloid P component. Nature, 367, 1994
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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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4CXI
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![BU of 4cxi by Molmil](/molmil-images/mine/4cxi) | BTB domain of KEAP1 | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | Deposit date: | 2014-04-07 | Release date: | 2014-06-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo. Plos One, 9, 2014
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4CXJ
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![BU of 4cxj by Molmil](/molmil-images/mine/4cxj) | BTB domain of KEAP1 C151W mutant | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | Deposit date: | 2014-04-07 | Release date: | 2014-06-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo. Plos One, 9, 2014
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4CXT
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![BU of 4cxt by Molmil](/molmil-images/mine/4cxt) | BTB domain of KEAP1 in complex with CDDO | Descriptor: | (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | Deposit date: | 2014-04-08 | Release date: | 2014-06-18 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo. Plos One, 9, 2014
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1WAX
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![BU of 1wax by Molmil](/molmil-images/mine/1wax) | Protein tyrosine phosphatase 1B with active site inhibitor | Descriptor: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, [[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID, | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | Deposit date: | 2004-10-28 | Release date: | 2005-01-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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2UV6
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![BU of 2uv6 by Molmil](/molmil-images/mine/2uv6) | Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ADENOSINE MONOPHOSPHATE | Authors: | Day, P, Sharff, A, Parra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | Deposit date: | 2007-03-09 | Release date: | 2007-05-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp. Acta Crystallogr.,Sect.D, 63, 2007
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2UV4
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![BU of 2uv4 by Molmil](/molmil-images/mine/2uv4) | Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ADENOSINE MONOPHOSPHATE | Authors: | Day, P, Sharff, A, PArra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | Deposit date: | 2007-03-09 | Release date: | 2007-05-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp. Acta Crystallogr.,Sect.D, 63, 2007
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2W9F
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![BU of 2w9f by Molmil](/molmil-images/mine/2w9f) | 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
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2W99
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![BU of 2w99 by Molmil](/molmil-images/mine/2w99) | 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
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2W9Z
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![BU of 2w9z by Molmil](/molmil-images/mine/2w9z) | 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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2W96
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![BU of 2w96 by Molmil](/molmil-images/mine/2w96) | 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
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2UV5
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![BU of 2uv5 by Molmil](/molmil-images/mine/2uv5) | Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE | Authors: | Day, P, Sharff, A, Parra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | Deposit date: | 2007-03-09 | Release date: | 2007-05-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp. Acta Crystallogr.,Sect.D, 63, 2007
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2UV7
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![BU of 2uv7 by Molmil](/molmil-images/mine/2uv7) | Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ADENOSINE MONOPHOSPHATE | Authors: | Day, P, Sharff, A, Parra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | Deposit date: | 2007-03-09 | Release date: | 2007-05-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp. Acta Crystallogr.,Sect.D, 63, 2007
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1W0E
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![BU of 1w0e by Molmil](/molmil-images/mine/1w0e) | Crystal structure of human cytochrome P450 3A4 | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Williams, P.A, Cosme, J, Vinkovic, D.M, Ward, A, Angove, H.C, Day, P.J, Vonrhein, C, Tickle, I.J, Jhoti, H. | Deposit date: | 2004-06-03 | Release date: | 2004-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone Science, 305, 2004
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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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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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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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