2OC7
 
 | | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696 | | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-20 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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4C38
 | | PKA-S6K1 Chimera with compound 21e (CCT239066) bound | | Descriptor: | 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR PEPTIDE, ... | | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | | Deposit date: | 2013-08-21 | | Release date: | 2013-10-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
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2NRU
 | | Crystal structure of IRAK-4 | | Descriptor: | 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE, Interleukin-1 receptor-associated kinase 4, SULFATE ION | | Authors: | Wang, Z, Liu, J, Walker, N.P.C. | | Deposit date: | 2006-11-02 | | Release date: | 2006-12-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper.
Structure, 14, 2006
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1RHO
 | | STRUCTURE OF RHO GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR | | Descriptor: | RHO GDP-DISSOCIATION INHIBITOR 1, SULFATE ION | | Authors: | Keep, N.H, Moody, P.C.E, Roberts, G.C.K. | | Deposit date: | 1996-10-12 | | Release date: | 1997-10-15 | | Last modified: | 2019-08-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A modulator of rho family G proteins, rhoGDI, binds these G proteins via an immunoglobulin-like domain and a flexible N-terminal arm.
Structure, 5, 1997
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2OKW
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2NUC
 | | STAPHLOCOCCAL NUCLEASE, ETHANE THIOL DISULFIDE TO V23C VARIANT | | Descriptor: | CALCIUM ION, STAPHYLOCOCCAL NUCLEASE, THYMIDINE-3',5'-DIPHOSPHATE | | Authors: | Wynn, R, Harkins, P.C, Richards, F.M, Fox, R.O. | | Deposit date: | 1997-12-06 | | Release date: | 1998-03-18 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mobile unnatural amino acid side chains in the core of staphylococcal nuclease.
Protein Sci., 5, 1996
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1RR6
 | | Structure of human purine nucleoside phosphorylase in complex with Immucillin-H and phosphate | | Descriptor: | 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL, PHOSPHATE ION, Purine nucleoside phosphorylase | | Authors: | Shi, W, Lewandowicz, A, Tyler, P.C, Furneaux, R.H, Almo, S.C, Schramm, V.L. | | Deposit date: | 2003-12-08 | | Release date: | 2005-02-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Plasmodium falciparum purine nucleoside phosphorylase: crystal structures, immucillin inhibitors, and dual catalytic function.
J.Biol.Chem., 279, 2004
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1RT9
 | | Structure of human purine nucleoside phosphorylase in complex with Immucillin-H and sulfate | | Descriptor: | 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL, Purine nucleoside phosphorylase, SULFATE ION | | Authors: | Shi, W, Lewandowicz, A, Tyler, P.C, Furneaux, R.H, Almo, S.C, Schramm, V.L. | | Deposit date: | 2003-12-10 | | Release date: | 2005-02-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural comparison of human and malarial purine nucleoside phosphorylases
To be Published
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4CVI
 | | Neutron Structure of Ferric Cytochrome c Peroxidase - Deuterium exchanged at room temperature | | Descriptor: | CYTOCHROME C PEROXIDASE, MITOCHONDRIAL, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Casadei, C.M, Gumiero, A, Blakeley, M.P, Ostermann, A, Raven, E.L, Moody, P.C.E. | | Deposit date: | 2014-03-27 | | Release date: | 2014-07-16 | | Last modified: | 2024-05-08 | | Method: | NEUTRON DIFFRACTION (2.1 Å), X-RAY DIFFRACTION | | Cite: | Neutron Cryo-Crystallography Captures the Protonation State of Ferryl Heme in a Peroxidase
Science, 345, 2014
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2OGS
 | | Crystal Structure of the GEOBACILLUS STEAROTHERMOPHILUS Carboxylesterase EST55 at pH 6.2 | | Descriptor: | IODIDE ION, Thermostable carboxylesterase Est50 | | Authors: | Liu, P, Ewis, H.E, Tai, P.C, Lu, C.D, Weber, I.T. | | Deposit date: | 2007-01-08 | | Release date: | 2007-02-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Crystal Structure of the Geobacillus stearothermophilus Carboxylesterase Est55 and Its Activation of Prodrug CPT-11.
J.Mol.Biol., 367, 2007
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1RSM
 | | THE 2-ANGSTROMS RESOLUTION STRUCTURE OF A THERMOSTABLE RIBONUCLEASE A CHEMICALLY CROSS-LINKED BETWEEN LYSINE RESIDUES 7 AND 41 | | Descriptor: | DINITROPHENYLENE, RIBONUCLEASE A | | Authors: | Weber, P.C, Sheriff, S, Ohlendorf, D.H, Finzel, B.C, Salemme, F.R. | | Deposit date: | 1985-08-27 | | Release date: | 1986-01-21 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The 2-A resolution structure of a thermostable ribonuclease A chemically cross-linked between lysine residues 7 and 41.
Proc.Natl.Acad.Sci.USA, 82, 1985
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2O4Q
 | | Structure of Phosphotriesterase mutant G60A | | Descriptor: | CACODYLATE ION, Parathion hydrolase, ZINC ION | | Authors: | Kim, J, Ramagopal, U.A, Tsai, P.C, Raushel, F.M, Almo, S.C. | | Deposit date: | 2006-12-04 | | Release date: | 2007-12-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure of diethyl phosphate bound to the binuclear metal center of phosphotriesterase.
Biochemistry, 47, 2008
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2OC8
 | | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034 | | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-20 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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2OFQ
 | | NMR Solution Structure of a complex between the VirB9/VirB7 interaction domains of the pKM101 type IV secretion system | | Descriptor: | TraN, TraO | | Authors: | Harris, R, Bayliss, R, Driscoll, P.C, Waksman, G. | | Deposit date: | 2007-01-04 | | Release date: | 2007-01-23 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | NMR structure of a complex between the VirB9/VirB7 interaction domains of the pKM101 type IV secretion system
Proc.Natl.Acad.Sci.Usa, 104, 2007
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2OBO
 | | Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776 | | Descriptor: | BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-19 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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1RSZ
 | | Structure of human purine nucleoside phosphorylase in complex with DADMe-Immucillin-H and sulfate | | Descriptor: | 7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one, Purine nucleoside phosphorylase, SULFATE ION | | Authors: | Shi, W, Lewandowicz, A, Tyler, P.C, Furneaux, R.H, Almo, S.C, Schramm, V.L. | | Deposit date: | 2003-12-10 | | Release date: | 2005-02-22 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural comparison of human and malarial purine nucleoside phosphorylases
To be Published
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4BTE
 | | DJ-1 Cu(I) complex | | Descriptor: | COPPER (I) ION, PROTEIN DJ-1 | | Authors: | Puno, M.R.A, Odell, M, Moody, P.C.E. | | Deposit date: | 2013-06-14 | | Release date: | 2013-11-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structure of Cu(I)-Bound Dj-1 Reveals a Biscysteinate Metal Binding Site at the Homodimer Interface: Insights Into Mutational Inactivation of Dj-1 in Parkinsonism.
J.Am.Chem.Soc., 135, 2013
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2PQJ
 | | Crystal structure of active ribosome inactivating protein from maize (b-32), complex with adenine | | Descriptor: | ADENINE, Ribosome-inactivating protein 3 | | Authors: | Mak, A.N.S, Au, S.W.N, Cha, S.S, Young, J.A, Wong, K.B, Shaw, P.C. | | Deposit date: | 2007-05-02 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-function study of maize ribosome-inactivating protein: implications for the internal inactivation region and the sole glutamate in the active site.
Nucleic Acids Res., 35, 2007
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4C16
 | | E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic antagonist | | Descriptor: | (1R,2R,3S)-3-methylcyclohexane-1,2-diol, (S)-CYCLOHEXYL LACTIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Preston, R.C, Jakob, R.P, Binder, F.P.C, Sager, C.P, Ernst, B, Maier, T. | | Deposit date: | 2013-08-09 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | E-Selectin Ligand Complexes Adopt an Extended High-Affinity Conformation.
J.Mol.Cell.Biol., 8, 2016
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4C34
 | | PKA-S6K1 Chimera with Staurosporine bound | | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, GLYCEROL, ... | | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | | Deposit date: | 2013-08-21 | | Release date: | 2013-10-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
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1VCA
 | | CRYSTAL STRUCTURE OF AN INTEGRIN-BINDING FRAGMENT OF VASCULAR CELL ADHESION MOLECULE-1 AT 1.8 ANGSTROMS RESOLUTION | | Descriptor: | HUMAN VASCULAR CELL ADHESION MOLECULE-1 | | Authors: | Jones, E.Y, Harlos, K, Bottomley, M.J, Robinson, R.C, Driscoll, P.C, Edwards, R.M, Clements, J.M, Dudgeon, T.J, Stuart, D.I. | | Deposit date: | 1995-03-21 | | Release date: | 1995-09-15 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of an integrin-binding fragment of vascular cell adhesion molecule-1 at 1.8 A resolution.
Nature, 373, 1995
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2PMW
 | | The Crystal Structure of Proprotein convertase subtilisin kexin type 9 (PCSK9) | | Descriptor: | Proprotein convertase subtilisin/kexin type 9, SULFATE ION | | Authors: | Piper, D.E, Romanow, W.G, Thibault, S.T, Walker, N.P.C. | | Deposit date: | 2007-04-23 | | Release date: | 2007-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Crystal Structure of PCSK9: A Regulator of Plasma LDL-Cholesterol.
Structure, 15, 2007
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2PNI
 | | SOLUTION STRUCTURE AND LIGAND-BINDING SITE OF THE SH3 DOMAIN OF THE P85ALPHA SUBUNIT OF PHOSPHATIDYLINOSITOL 3-KINASE | | Descriptor: | PHOSPHATIDYLINOSITOL 3-KINASE P85-ALPHA SUBUNIT SH3 DOMAIN | | Authors: | Booker, G.W, Gout, I, Downing, A.K, Driscoll, P.C, Boyd, J, Waterfield, M.D, Campbell, I.D. | | Deposit date: | 1993-07-19 | | Release date: | 1993-10-31 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure and ligand-binding site of the SH3 domain of the p85 alpha subunit of phosphatidylinositol 3-kinase.
Cell(Cambridge,Mass.), 73, 1993
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2PQI
 | | Crystal structure of active ribosome inactivating protein from maize (b-32) | | Descriptor: | Ribosome-inactivating protein 3 | | Authors: | Mak, A.N.S, Wong, Y.T, Young, J.A, Cha, S.S, Sze, K.H, Au, S.W.N, Wong, K.B, Shaw, P.C. | | Deposit date: | 2007-05-02 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-function study of maize ribosome-inactivating protein: implications for the internal inactivation region and the sole glutamate in the active site.
Nucleic Acids Res., 35, 2007
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4C36
 | | PKA-S6K1 Chimera with compound 15e (CCT147581) bound | | Descriptor: | 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ... | | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | | Deposit date: | 2013-08-21 | | Release date: | 2013-10-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
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