2QNW
 
 | | Toxoplasma gondii apicoplast-targeted acyl carrier protein | | Descriptor: | Acyl carrier protein, SODIUM ION, SULFATE ION, ... | | Authors: | Lunin, V.V, Wernimont, A, Lew, J, Qiu, W, Lin, L, Hassanali, A, Kozieradzki, I, Zhao, Y, Schapira, M, Bochkarev, A, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A, Hui, R, Brokx, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-07-19 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Toxoplasma gondii apicoplast-targeted acyl carrier protein.
To be Published
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4F7B
 | | Structure of the lysosomal domain of limp-2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Neculai, D, Ravichandran, M, Seitova, A, Neculai, M, Pizzaro, J.C, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Dhe-Paganon, D, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-05-15 | | Release date: | 2013-10-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of LIMP-2 provides functional insights with implications for SR-BI and CD36.
Nature, 504, 2013
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3G2N
 | | Crystal structure of N-acylglucosylamine with glycogen phosphorylase | | Descriptor: | Glycogen phosphorylase, muscle form, N-(phenylcarbonyl)-beta-D-glucopyranosylamine | | Authors: | Chrysina, E.D, Bokor, E, Alexacou, K.-M, Charavgi, M.-D, Oikonomakos, G.N, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G, Somsak, L. | | Deposit date: | 2009-01-31 | | Release date: | 2010-02-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Amide-1,2,3-triazole bioisosterism: the glycogen phosphorylase case
Tetrahedron: Asymmetry, 20, 2009
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3CC9
 | | Crystal structure of Plasmodium vivax putative polyprenyl pyrophosphate synthase in complex with geranylgeranyl diphosphate | | Descriptor: | GERANYLGERANYL DIPHOSPHATE, Putative farnesyl pyrophosphate synthase, SODIUM ION | | Authors: | Wernimont, A.K, Dunford, J, Lew, J, Zhao, Y, Kozieradzki, I, Cossar, D, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Hui, R, Artz, J.D, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-02-25 | | Release date: | 2008-03-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of Plasmodium vivax putative polyprenyl pyrophosphate synthase in complex with geranylgeranyl diphosphate.
To be Published
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4IEB
 | | Crystal Structure of a Gly128Met mutant of the toxoplasma CDPK, TGME49_101440 | | Descriptor: | CALCIUM ION, Calmodulin-domain protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Wernimont, A.K, Artz, J.D, El Bakkouri, M, Schapira, M, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Hui, R, Amani, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-12-13 | | Release date: | 2013-12-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of a Gly128Met mutant of the toxoplasma CDPK, TGME49_101440
To be Published
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1MOW
 | | E-DreI | | Descriptor: | 5'-D(*CP*CP*AP*AP*AP*CP*TP*GP*TP*CP*TP*CP*AP*AP*GP*TP*TP*CP*CP*GP*GP*CP*G)-3', 5'-D(*CP*GP*CP*CP*GP*GP*AP*AP*CP*TP*TP*GP*AP*GP*AP*CP*AP*GP*TP*TP*TP*GP*G)-3', GLYCEROL, ... | | Authors: | Chevalier, B.S, Kortemme, T, Chadsey, M.S, Baker, D, Monnat Jr, R.J, Stoddard, B.L. | | Deposit date: | 2002-09-10 | | Release date: | 2002-11-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, Activity and Structure of a Highly Specific Artificial Endonuclease
Mol.Cell, 10, 2002
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3G2L
 | | Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazoles in complex with glycogen phosphorylase | | Descriptor: | 1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole, Glycogen phosphorylase, muscle form | | Authors: | Chrysina, E.D, Bokor, E, Alexacou, K.-M, Charavgi, M.-D, Oikonomakos, G.N, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G, Somsak, L. | | Deposit date: | 2009-01-31 | | Release date: | 2010-02-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Amide-1,2,3-triazole bioisosterism: the glycogen phosphorylase case
Tetrahedron: Asymmetry, 20, 2009
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3CF4
 | | Structure of the CODH component of the M. barkeri ACDS complex | | Descriptor: | ACETIC ACID, Acetyl-CoA decarboxylase/synthase alpha subunit, Acetyl-CoA decarboxylase/synthase epsilon subunit, ... | | Authors: | Gong, W, Hao, B, Wei, Z, Ferguson Jr, D.J, Tallant, T, Krzycki, J.A, Chan, M.K. | | Deposit date: | 2008-03-01 | | Release date: | 2008-07-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the alpha2 epsilon2 Ni-dependent CO dehydrogenase component of the Methanosarcina barkeri acetyl-CoA decarboxylase/synthase complex
Proc.Natl.Acad.Sci.USA, 105, 2008
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1MS6
 | | Dipeptide Nitrile Inhibitor Bound to Cathepsin S. | | Descriptor: | Cathepsin S, MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE | | Authors: | Ward, Y.D, Thomson, D.S, Frye, L.L, Cywin, C.L, Morwick, T, Emmanuel, M.J, Zindell, R, McNeil, D, Bekkali, Y, Giradot, M, Hrapchak, M, DeTuri, M, Crane, K, White, D, Pav, S, Wang, Y, Hao, M.H, Grygon, C.A, Labadia, M.E, Freeman, D.M, Davidson, W, Hopkins, J.L, Brown, M.L, Spero, D.M. | | Deposit date: | 2002-09-19 | | Release date: | 2003-04-22 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors
J.Med.Chem., 45, 2002
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4IY1
 | | Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) with chloride bound | | Descriptor: | CHLORIDE ION, Halohydrin dehalogenase | | Authors: | Floor, R.J, Schallmey, M, Hauer, B, Breuer, M, Jekel, P.A, Wijma, H.J, Dijkstra, B.W, Janssen, D.B. | | Deposit date: | 2013-01-28 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Biocatalytic and structural properties of a highly engineered halohydrin dehalogenase.
Chembiochem, 14, 2013
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4BGH
 | | Crystal Structure of CDK2 in complex with pan-CDK Inhibitor | | Descriptor: | 4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE, CYCLIN-DEPENDENT KINASE 2 | | Authors: | Luecking, U, Jautelat, R, Krueger, M, Brumby, T, Lienau, P, Schaefer, M, Briem, H, Schulze, J, Hillisch, A, Reichel, A, Siemeister, G. | | Deposit date: | 2013-03-26 | | Release date: | 2013-09-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Lab Oddity Prevails: Discovery of Pan-Cdk Inhibitor (R)- S-Cyclopropyl-S-(4-{[4-{[(1R,2R)-2-Hydroxy-1-Methylpropyl]Oxy}-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}Phenyl)Sulfoximide (Bay 1000394) for the Treatment of Cancer.
Chemmedchem, 8, 2013
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1X2J
 | | Structural basis for the defects of human lung cancer somatic mutations in the repression activity of Keap1 on Nrf2 | | Descriptor: | Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Padmanabhan, B, Tong, K.I, Nakamura, Y, Ohta, T, Scharlock, M, Kobayashi, A, Ohtsuji, M, Kang, M.-I, Yamamoto, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2005-04-25 | | Release date: | 2006-03-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for defects of keap1 activity provoked by its point mutations in lung cancer
Mol.Cell, 21, 2006
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1X2R
 | | Structural basis for the defects of human lung cancer somatic mutations in the repression activity of Keap1 on Nrf2 | | Descriptor: | Kelch-like ECH-associated protein 1, Nuclear factor erythroid 2 related factor 2, SULFATE ION | | Authors: | Padmanabhan, B, Tong, K.I, Nakamura, Y, Ohta, T, Scharlock, M, Kobayashi, A, Ohtsuji, M, Kang, M.-I, Yamamoto, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2005-04-26 | | Release date: | 2006-03-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis for defects of keap1 activity provoked by its point mutations in lung cancer
Mol.Cell, 21, 2006
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3PH7
 | | Crystal structure of Plasmodium vivax putative polyprenyl pyrophosphate synthase in complex with geranylgeranyl diphosphate | | Descriptor: | Farnesyl pyrophosphate synthase, GERANYLGERANYL DIPHOSPHATE | | Authors: | Wernimont, A.K, Dunford, J, Lew, J, Zhao, Y, Kozieradzki, I, Cossar, D, Schapiro, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Hui, R, Artz, J.D, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-11-03 | | Release date: | 2010-11-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular characterization of a novel geranylgeranyl pyrophosphate synthase from Plasmodium parasites.
J.Biol.Chem., 286, 2011
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3G2H
 | | Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazoles in complex with glycogen phosphorylase | | Descriptor: | 1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | | Authors: | Chrysina, E.D, Bokor, E, Alexacou, K.-M, Charavgi, M.-D, Oikonomakos, G.N, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G, Somsak, L. | | Deposit date: | 2009-01-31 | | Release date: | 2010-02-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Amide-1,2,3-triazole bioisosterism: the glycogen phosphorylase case
Tetrahedron: Asymmetry, 20, 2009
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4BD9
 | | Structure of the complex between SmCI and human carboxypeptidase A4 | | Descriptor: | CARBOXYPEPTIDASE A4, CARBOXYPEPTIDASE INHIBITOR SMCI, ZINC ION | | Authors: | Alonso-del-Ribero, M, Reytor, M.L, Trejo, S.A, Chavez, M.A, Aviles, F.X, Reverter, D. | | Deposit date: | 2012-10-05 | | Release date: | 2013-07-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Noncanonical Mechanism of Carboxypeptidase Inhibition Revealed by the Crystal Structure of the Tri-Kunitz Smci in Complex with Human Cpa4.
Structure, 21, 2013
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3G2K
 | | Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazole | | Descriptor: | 1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-triazole, Glycogen phosphorylase, muscle form | | Authors: | Chrysina, E.D, Bokor, E, Alexacou, K.-M, Charavgi, M.-D, Oikonomakos, G.N, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G, Somsak, L. | | Deposit date: | 2009-01-31 | | Release date: | 2010-02-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Amide-1,2,3-triazole bioisosterism: the glycogen phosphorylase case
Tetrahedron: Asymmetry, 20, 2009
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4BDJ
 | | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | | Descriptor: | 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine, CHECKPOINT KINASE 2, NITRATE ION | | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | | Deposit date: | 2012-10-05 | | Release date: | 2013-06-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
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4BDA
 | | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | | Descriptor: | 1,2-ETHANEDIOL, 3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium, CHLORIDE ION, ... | | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | | Deposit date: | 2012-10-05 | | Release date: | 2013-06-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
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4BDK
 | | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | | Descriptor: | 1,2-ETHANEDIOL, CHECKPOINT KINASE 2, N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide, ... | | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | | Deposit date: | 2012-10-05 | | Release date: | 2013-06-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
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3G2I
 | | Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazole | | Descriptor: | 1-beta-D-glucopyranosyl-4-(hydroxymethyl)-1H-1,2,3-triazole, Glycogen phosphorylase, muscle form | | Authors: | Chrysina, E.D, Bokor, E, Alexacou, K.-M, Charavgi, M.-D, Oikonomakos, G.N, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G, Somsak, L. | | Deposit date: | 2009-01-31 | | Release date: | 2010-02-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Amide-1,2,3-triazole bioisosterism: the glycogen phosphorylase case
Tetrahedron: Asymmetry, 20, 2009
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3T62
 | | Crystal structure of recombinant Kunitz Type serine protease Inhibitor-1 from the Caribbean Sea anemone Stichodactyla helianthus in complex with bovine chymotrypsin | | Descriptor: | Chymotrypsinogen A, Kunitz-type proteinase inhibitor SHPI-1, SULFATE ION | | Authors: | Garcia-Fernandez, R, Dominguez, R, Oberthuer, D, Pons, T, Gonzalez-Gonzalez, Y, Chavez, M.A, Betzel, C, Redecke, L. | | Deposit date: | 2011-07-28 | | Release date: | 2012-08-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insights into chymotrypsin inhibition by the Kunitz-type inhibitor-1 from the marine invertebrate Stichodactyla helianthus
To be Published
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4BDG
 | | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | | Descriptor: | 1,2-ETHANEDIOL, 3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE, CHLORIDE ION, ... | | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | | Deposit date: | 2012-10-05 | | Release date: | 2013-06-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
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2R9M
 | | Cathepsin S complexed with Compound 15 | | Descriptor: | Cathepsin S, N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | | Authors: | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | | Deposit date: | 2007-09-13 | | Release date: | 2007-12-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
To be Published
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3PNW
 | | Crystal Structure of the tudor domain of human TDRD3 in complex with an anti-TDRD3 FAB | | Descriptor: | FAB heavy chain, FAB light chain, Tudor domain-containing protein 3, ... | | Authors: | Loppnau, P, Tempel, W, Wernimont, A.K, Lam, R, Ravichandran, M, Adams-Cioaba, M.A, Persson, H, Sidhu, S.S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Cossar, D, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-11-19 | | Release date: | 2010-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | CDR-H3 Diversity Is Not Required for Antigen Recognition by Synthetic Antibodies.
J.Mol.Biol., 425, 2013
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