6HRT
 
 | | CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 12-(6-tert-butyl-8-fluoro-1-oxo-phthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,11,13-pentaen-5-one | | Descriptor: | (9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one, Tyrosine-protein kinase BTK | | Authors: | Kuglstatter, A, Janson, C. | | Deposit date: | 2018-09-28 | | Release date: | 2019-03-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | A potent seven-membered cyclic BTK (Bruton's tyrosine Kinase) chiral inhibitor conceived by structure-based drug design to lock its bioactive conformation.
Bioorg.Med.Chem.Lett., 29, 2019
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2P4A
 | | X-ray structure of a camelid affinity matured single-domain vhh antibody fragment in complex with RNASE A | | Descriptor: | ANTIBODY CAB-RN05, Ribonuclease pancreatic, SULFATE ION | | Authors: | Tereshko, V, Koide, A, Uysal, S, Koide, S. | | Deposit date: | 2007-03-11 | | Release date: | 2007-08-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploring the capacity of minimalist protein interfaces: interface energetics and affinity maturation to picomolar KD of a single-domain antibody with a flat paratope.
J.Mol.Biol., 373, 2007
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3SRK
 | | A new class of suicide inhibitor blocks nucleotide binding to pyruvate kinase | | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, POTASSIUM ION, Pyruvate kinase, ... | | Authors: | Morgan, H.P, Walsh, M, Blackburn, E.A, Wear, M.A, Boxer, M, Shen, M, McNae, I.W, Michels, P.A.M, Auld, D.S, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2011-07-07 | | Release date: | 2012-07-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A new class of suicide inhibitor blocks nucleotide binding to pyruvate kinase
To be Published
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1Y6B
 | | Crystal structure of VEGFR2 in complex with a 2-anilino-5-aryl-oxazole inhibitor | | Descriptor: | N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE, Vascular endothelial growth factor receptor 2 | | Authors: | Harris, P.A, Cheung, M, Hunter, R.N, Brown, M.L, Veal, J.M, Nolte, R.T, Wang, L, Liu, W, Crosby, R.M, Johnson, J.H, Epperly, A.H, Kumar, R, Luttrell, D.K, Stafford, J.A. | | Deposit date: | 2004-12-05 | | Release date: | 2005-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and evaluation of 2-anilino-5-aryloxazoles as a novel class of VEGFR2 kinase inhibitors.
J.Med.Chem., 48, 2005
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2ZAS
 | | Crystal structure of human estrogen-related receptor gamma ligand binding domain complex with 4-alpha-cumylphenol, a bisphenol A derivative | | Descriptor: | 4-(1-methyl-1-phenylethyl)phenol, Estrogen-related receptor gamma, GLYCEROL | | Authors: | Matsushima, A, Kakuta, Y, Teramoto, T, Shimohigashi, Y. | | Deposit date: | 2007-10-09 | | Release date: | 2008-10-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | ERRgamma tethers strongly bisphenol A and 4-alpha-cumylphenol in an induced-fit manner
Biochem.Biophys.Res.Commun., 373, 2008
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1IJC
 | | Solution Structure of Bucandin, a Neurotoxin from the Venom of the Malayan Krait | | Descriptor: | bucandin | | Authors: | Torres, A.M, Kini, R.M, Nirthanan, S, Kuchel, P.W. | | Deposit date: | 2001-04-25 | | Release date: | 2001-12-21 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | NMR structure of bucandin, a neurotoxin from the venom of the Malayan krait (Bungarus candidus).
Biochem.J., 360, 2001
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1MD4
 | | A folding mutant of human class pi glutathione transferase, created by mutating glycine 146 of the wild-type protein to valine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE, pi glutathione transferase | | Authors: | Kong, G.K.-W, Dragani, B, Aceto, A, Cocco, R, Mannervik, B, Stenberg, G, McKinstry, W.J, Polekhina, G, Parker, M.W. | | Deposit date: | 2002-08-06 | | Release date: | 2002-08-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Contribution of Glycine 146 to a Conserved Folding Module Affecting Stability and Refolding of Human Glutathione Transferase P1-1
J.Biol.Chem., 278, 2003
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2P46
 | | Complex of a camelid single-domain vhh antibody fragment with RNASE A at 2.5A resolution: se5b-ortho-2 crystal form with five se-met sites (L4M, M34, M51, F68M, M83) in vhh scaffold. | | Descriptor: | ANTIBODY CAB-RN05, Ribonuclease pancreatic, ZINC ION | | Authors: | Tereshko, V, Uysal, S, Koide, A, Margalef, K, Koide, S, Kossiakoff, A.A. | | Deposit date: | 2007-03-11 | | Release date: | 2008-03-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Toward chaperone-assisted crystallography: protein engineering enhancement of crystal packing and X-ray phasing capabilities of a camelid single-domain antibody (VHH) scaffold
Protein Sci., 17, 2008
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3UXW
 | | Crystal Structures of an A-T-hook/DNA complex | | Descriptor: | A-T hook peptide, dodecamer DNA | | Authors: | Fonfria-Subiros, E, Acosta-Reyes, F.J, Saperas, N, Pous, J, Subirana, J.A, Campos, J.L. | | Deposit date: | 2011-12-05 | | Release date: | 2012-05-23 | | Last modified: | 2013-03-27 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal structure of a complex of DNA with one AT-hook of HMGA1.
Plos One, 7, 2012
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2JIR
 | | A New Catalytic Mechanism of Periplasmic Nitrate Reductase from Desulfovibrio desulfuricans ATCC 27774 from Crystallographic and EPR Data and based on detailed analysis of the sixth ligand | | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, CYANIDE ION, IRON/SULFUR CLUSTER, ... | | Authors: | Najmudin, S, Gonzalez, P.J, Trincao, J, Coelho, C, Mukhopadhyay, A, Romao, C.C, Moura, I, Moura, J.J.G, Brondino, C.D, Romao, M.J. | | Deposit date: | 2007-06-28 | | Release date: | 2008-03-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Periplasmic Nitrate Reductase Revisited: A Sulfur Atom Completes the Sixth Coordination of the Catalytic Molybdenum.
J.Biol.Inorg.Chem., 13, 2008
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2P49
 | | Complex of a camelid single-domain vhh antibody fragment with RNASE A at 1.4A resolution: native mono_1 crystal form | | Descriptor: | ANTIBODY CAB-RN05, PHOSPHATE ION, Ribonuclease pancreatic | | Authors: | Tereshko, V, Uysal, S, Margalef, K, Koide, A, Kossiakoff, A.A, Koide, S. | | Deposit date: | 2007-03-11 | | Release date: | 2007-08-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Exploring the capacity of minimalist protein interfaces: interface energetics and affinity maturation to picomolar KD of a single-domain antibody with a flat paratope.
J.Mol.Biol., 373, 2007
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1CZ1
 | | EXO-B-(1,3)-GLUCANASE FROM CANDIDA ALBICANS AT 1.85 A RESOLUTION | | Descriptor: | PROTEIN (EXO-B-(1,3)-GLUCANASE) | | Authors: | Cutfield, S.M, Davies, G.J, Murshudov, G, Anderson, B.F, Moody, P.C.E, Sullivan, P.A, Cutfield, J.F. | | Deposit date: | 1999-09-01 | | Release date: | 2000-01-03 | | Last modified: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The structure of the exo-beta-(1,3)-glucanase from Candida albicans in native and bound forms: relationship between a pocket and groove in family 5 glycosyl hydrolases.
J.Mol.Biol., 294, 1999
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2FJP
 | | Human dipeptidyl peptidase IV/CD26 in complex with an inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM, ... | | Authors: | Scapin, G, Patel, S.B, Becker, J.W. | | Deposit date: | 2006-01-03 | | Release date: | 2006-07-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | (2S,3S)-3-Amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]- pyridin-6-ylphenyl)butanamide: a selective alpha-amino amide dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
J.Med.Chem., 49, 2006
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1CXY
 | | STRUCTURE AND CHARACTERIZATION OF ECTOTHIORHODOSPIRA VACUOLATA CYTOCHROME B558, A PROKARYOTIC HOMOLOGUE OF CYTOCHROME B5 | | Descriptor: | CYTOCHROME B5, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Kostanjevecki, V, Leys, D, Van Driessche, G, Meyer, T.E, Cusanovich, M.A, Fischer, U, Guisez, Y, Van Beeumen, J. | | Deposit date: | 1999-08-31 | | Release date: | 1999-09-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure and characterization of Ectothiorhodospira vacuolata cytochrome b(558), a prokaryotic homologue of cytochrome b(5).
J.Biol.Chem., 274, 1999
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1MD3
 | | A folding mutant of human class pi glutathione transferase, created by mutating glycine 146 of the wild-type protein to alanine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE, pi glutathione transferase | | Authors: | Kong, G.K.-W, Dragani, B, Aceto, A, Cocco, R, Mannervik, B, Stenberg, G, McKinstry, W.J, Polekhina, G, Parker, M.W. | | Deposit date: | 2002-08-06 | | Release date: | 2002-08-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Contribution of Glycine 146 to a Conserved Folding Module Affecting Stability and Refolding of Human Glutathione Transferase P1-1
J.Biol.Chem., 278, 2003
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2C2I
 | | Structure and function of Rv0130, a conserved hypothetical protein from M.tuberculosis | | Descriptor: | RV0130 | | Authors: | Johansson, P, Castell, A, Jones, T.A, Backbro, K. | | Deposit date: | 2005-09-29 | | Release date: | 2006-09-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and Function of Rv0130, a Conserved Hypothetical Protein from Mycobacterium Tuberculosis.
Protein Sci., 15, 2006
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2IH8
 | | A low-dose crystal structure of a recombinant Melanocarpus albomyces laccase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Hakulinen, N, Rouvinen, J. | | Deposit date: | 2006-09-26 | | Release date: | 2006-11-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A crystallographic and spectroscopic study on the effect of X-ray radiation on the crystal structure of Melanocarpus albomyces laccase.
Biochem.Biophys.Res.Commun., 350, 2006
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3NQR
 | | A putative CBS domain-containing protein from Salmonella typhimurium LT2 | | Descriptor: | ADENOSINE MONOPHOSPHATE, Magnesium and cobalt efflux protein corC | | Authors: | Filippova, E.V, Minasov, G, Kiryukhina, O, Shuvalova, L, Cui, H, Joachimiak, A, Anderson, F.W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-06-29 | | Release date: | 2010-08-25 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A putative CBS domain-containing protein from Salmonella typhimurium LT2.
To be Published
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2DPE
 | | Crystal structure of a secretory 40KDA glycoprotein from sheep at 2.0A resolution | | Descriptor: | Chitinase-3-like protein 1, 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 | | Authors: | Srivastava, D.B, Ethayathulla, A.S, Kumar, J, Singh, N, Sharma, S, Das, U, Srinivasan, A, Singh, T.P. | | Deposit date: | 2006-05-11 | | Release date: | 2006-05-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystal structure of a secretory signalling glycoprotein from sheep at 2.0A resolution
J.Struct.Biol., 156, 2006
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2C6D
 | | Aurora A kinase activated mutant (T287D) in complex with ADPNP | | Descriptor: | GLYCEROL, PHOSPHATE ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Pauptit, R.A, Pannifer, A.D, Breed, J, McMiken, H.H.J, Rowsell, S, Anderson, M. | | Deposit date: | 2005-11-09 | | Release date: | 2006-01-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Sar and Inhibitor Complex Structure Determination of a Novel Class of Potent and Specific Aurora Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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3A6N
 | | The nucleosome containing a testis-specific histone variant, human H3T | | Descriptor: | 146-MER DNA, CHLORIDE ION, Histone H2A type 1-B/E, ... | | Authors: | Tachiwana, H, Kagawa, W, Osakabe, A, Koichiro, K, Shiga, T, Kimura, H, Kurumizaka, H. | | Deposit date: | 2009-09-04 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of instability of the nucleosome containing a testis-specific histone variant, human H3T
Proc.Natl.Acad.Sci.USA, 107, 2010
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3THK
 | | Structure of SH3 chimera with a type II ligand linked to the chain C-terminal | | Descriptor: | BETA-MERCAPTOETHANOL, Proline-rich peptide, SULFATE ION, ... | | Authors: | Gabdulkhakov, A.G, Gushchina, L.V, Nikulin, A.D, Nikonov, S.V, Filimonov, V.V. | | Deposit date: | 2011-08-19 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | High-Resolution Crystal Structure of Spectrin SH3 Domain Fused with a Proline-Rich Peptide.
J.Biomol.Struct.Dyn., 29, 2011
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3BE9
 | | Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities | | Descriptor: | 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one, Casein kinase II subunit alpha | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Lu, J, Averill, A, Almassy, R, Chu, S. | | Deposit date: | 2007-11-16 | | Release date: | 2008-11-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities.
Bioorg.Med.Chem.Lett., 18, 2008
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2P48
 | | Complex of a camelid single-domain vhh antibody fragment with RNASE A at 2.3A resolution: SE5B-tetra crystal form with five se-met sites (L4M, M34, M51, F68M, M83) in vhh scaffold. | | Descriptor: | ANTIBODY CAB-RN05, Ribonuclease pancreatic, SULFATE ION | | Authors: | Tereshko, V, Uysal, S, Koide, A, Margalef, K, Koide, S, Kossiakoff, A.A. | | Deposit date: | 2007-03-11 | | Release date: | 2008-03-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Toward chaperone-assisted crystallography: protein engineering enhancement of crystal packing and X-ray phasing capabilities of a camelid single-domain antibody (VHH) scaffold
Protein Sci., 17, 2008
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3MNN
 | | A Ruthenium Antitumour Agent Forms Specific Histone Protein Adducts in the Nucleosome Core | | Descriptor: | 1,3,5-triaza-7-phosphatricyclo[3.3.1.1~3,7~]decane, 1-methyl-4-(1-methylethyl)benzene, DNA (145-MER), ... | | Authors: | Ong, M.S, Davey, C.A. | | Deposit date: | 2010-04-22 | | Release date: | 2011-04-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A ruthenium antimetastasis agent forms specific histone protein adducts in the nucleosome core
Chemistry, 17, 2011
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