3T9T
 
 | | Crystal structure of BTK mutant (F435T,K596R) complexed with Imidazo[1,5-a]quinoxaline | | Descriptor: | (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide, GLYCEROL, Tyrosine-protein kinase ITK/TSK | | Authors: | Han, S, Caspers, N. | | Deposit date: | 2011-08-03 | | Release date: | 2011-10-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis.
Bioorg.Med.Chem.Lett., 21, 2011
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5TA8
 | | Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor | | Descriptor: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK1, ZINC ION | | Authors: | Skene, R.J, Hosfield, D.J. | | Deposit date: | 2016-09-09 | | Release date: | 2017-02-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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1K3L
 | | Crystal Structure Analysis of S-hexyl-glutathione Complex of Glutathione Transferase at 1.5 Angstroms Resolution | | Descriptor: | GLUTATHIONE S-TRANSFERASE A1, S-HEXYLGLUTATHIONE | | Authors: | Le Trong, I, Stenkamp, R.E, Ibarra, C, Atkins, W.M, Adman, E.T. | | Deposit date: | 2001-10-03 | | Release date: | 2002-10-23 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 1.3-A resolution structure of human glutathione S-transferase with S-hexyl
glutathione bound reveals possible extended ligandin binding site
Proteins, 48, 2002
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1SPJ
 | | STRUCTURE OF MATURE HUMAN TISSUE KALLIKREIN (HUMAN KALLIKREIN 1 OR KLK1) AT 1.70 ANGSTROM RESOLUTION WITH VACANT ACTIVE SITE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, CALCIUM ION, ... | | Authors: | Laxmikanthan, G, Blaber, S.I, Bernett, M.J, Blaber, M. | | Deposit date: | 2004-03-16 | | Release date: | 2005-01-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1.70 A X-ray structure of human apo kallikrein 1: Structural changes upon peptide inhibitor/substrate binding
Proteins, 58, 2005
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3GSS
 | | HUMAN GLUTATHIONE S-TRANSFERASE P1-1 IN COMPLEX WITH ETHACRYNIC ACID-GLUTATHIONE CONJUGATE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ETHACRYNIC ACID, GLUTATHIONE, ... | | Authors: | Oakley, A.J, Rossjohn, J, Parker, M.W. | | Deposit date: | 1996-10-29 | | Release date: | 1997-11-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The three-dimensional structure of the human Pi class glutathione transferase P1-1 in complex with the inhibitor ethacrynic acid and its glutathione conjugate.
Biochemistry, 36, 1997
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3TGS
 | | Crystal structure of HIV-1 clade C strain C1086 gp120 core in complex with NBD-556 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 clade C1086 gp120 core, N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide | | Authors: | Kwon, Y.D, Kwong, P.D. | | Deposit date: | 2011-08-17 | | Release date: | 2012-04-04 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Unliganded HIV-1 gp120 core structures assume the CD4-bound conformation with regulation by quaternary interactions and variable loops.
Proc.Natl.Acad.Sci.USA, 109, 2012
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2MG8
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3LIN
 | | crystal structure of HTLV protease complexed with the inhibitor, KNI-10562 | | Descriptor: | N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide, Protease | | Authors: | Satoh, T, Li, M, Nguyen, J, Kiso, Y, Wlodawer, A, Gustchina, A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
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3DB7
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3DEH
 | | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | | Descriptor: | Caspase-3, isoquinoline-1,3,4(2H)-trione | | Authors: | Wu, J, Du, J, Li, J, Ding, J. | | Deposit date: | 2008-06-10 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species
J.Biol.Chem., 283, 2008
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1I1W
 | | 0.89A Ultra high resolution structure of a Thermostable Xylanase from Thermoascus Aurantiacus | | Descriptor: | ACETONE, ENDO-1,4-BETA-XYLANASE, ETHANOL, ... | | Authors: | Natesh, R, Ramakumar, S, Viswamitra, M.A. | | Deposit date: | 2001-02-04 | | Release date: | 2003-01-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (0.89 Å) | | Cite: | Thermostable xylanase from Thermoascus aurantiacus at ultrahigh resolution (0.89 A) at 100 K and atomic resolution (1.11 A) at 293 K refined anisotropically to small-molecule accuracy.
Acta Crystallogr.,Sect.D, 59, 2003
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2JIL
 | | Crystal structure of 2nd PDZ domain of glutamate receptor interacting protein-1 (GRIP1) | | Descriptor: | 1,2-ETHANEDIOL, GLUTAMATE RECEPTOR INTERACTING PROTEIN-1, THIOCYANATE ION | | Authors: | Tickle, J, Elkins, J, Pike, A.C.W, Cooper, C, Salah, E, Papagrigoriou, E, von Delft, F, Edwards, A, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Doyle, D. | | Deposit date: | 2007-06-28 | | Release date: | 2007-07-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structure of 2Nd Pdz Domain of Glutamate Receptor Interacting Protein-1 (Grip1)
To be Published
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1QD3
 | | HIV-1 TAR RNA/NEOMYCIN B COMPLEX | | Descriptor: | 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranose, 2,6-diamino-2,6-dideoxy-beta-L-idopyranose-(1-3)-alpha-D-ribofuranose, 2-DEOXYSTREPTAMINE, ... | | Authors: | Faber, C, Sticht, H, Roesch, P. | | Deposit date: | 1999-07-07 | | Release date: | 2000-07-12 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Structural rearrangements of HIV-1 Tat-responsive RNA upon binding of neomycin B.
J.Biol.Chem., 275, 2000
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3LLX
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1MG1
 | | HTLV-1 GP21 ECTODOMAIN/MALTOSE-BINDING PROTEIN CHIMERA | | Descriptor: | CHLORIDE ION, PROTEIN (HTLV-1 GP21 ECTODOMAIN/MALTOSE-BINDING PROTEIN CHIMERA), alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Kobe, B, Center, R.J, Kemp, B.E, Poumbourios, P. | | Deposit date: | 1999-03-01 | | Release date: | 1999-04-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of human T cell leukemia virus type 1 gp21 ectodomain crystallized as a maltose-binding protein chimera reveals structural evolution of retroviral transmembrane proteins.
Proc.Natl.Acad.Sci.USA, 96, 1999
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3EJV
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4OQA
 | | Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide | | Descriptor: | (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide, DNA (26-MER), Poly [ADP-ribose] polymerase 1, ... | | Authors: | Pascal, J.M, Steffen, J.D. | | Deposit date: | 2014-02-07 | | Release date: | 2014-07-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.65 Å) | | Cite: | Discovery and Structure-Activity Relationship of Novel 2,3-Dihydrobenzofuran-7-carboxamide and 2,3-Dihydrobenzofuran-3(2H)-one-7-carboxamide Derivatives as Poly(ADP-ribose)polymerase-1 Inhibitors.
J.Med.Chem., 57, 2014
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4OLE
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2DDX
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4GDB
 | | SHV-1 in complex with 4H-pyrazolo[1,5-c][1,3]thiazole containing penem inhibitor | | Descriptor: | (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase SHV-1, ... | | Authors: | Ke, W, van den Akker, F. | | Deposit date: | 2012-07-31 | | Release date: | 2013-07-31 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structures of SHV-1 beta-lactamase with penem and penam sulfone inhibitors that form cyclic intermediates stabilized by carbonyl conjugation
Plos One, 7, 2012
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22GS
 | | HUMAN GLUTATHIONE S-TRANSFERASE P1-1 Y49F MUTANT | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE S-TRANSFERASE P1-1 | | Authors: | Oakley, A.J. | | Deposit date: | 1998-03-10 | | Release date: | 1999-03-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Thermodynamic description of the effect of the mutation Y49F on human glutathione transferase P1-1 in binding with glutathione and the inhibitor S-hexylglutathione.
J.Biol.Chem., 278, 2003
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1HIX
 | | CRYSTALLOGRAPHIC ANALYSES OF FAMILY 11 ENDO-BETA-1,4-XYLANASE XYL1 FROM STREPTOMYCES SP. S38 | | Descriptor: | ENDO-1,4-BETA-XYLANASE | | Authors: | Wouters, J, Georis, J, Dusart, J, Frere, J.M, Depiereux, E, Charlier, P. | | Deposit date: | 2001-01-05 | | Release date: | 2001-11-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallographic Analysis of Family 11 Endo-[Beta]-1,4-Xylanase Xyl1 from Streptomyces Sp. S38
Acta Crystallogr.,Sect.D, 57, 2001
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1GT7
 | | L-rhamnulose-1-phosphate aldolase from Escherichia coli | | Descriptor: | PHOSPHOGLYCOLOHYDROXAMIC ACID, RHAMNULOSE-1-PHOSPHATE ALDOLASE, ZINC ION | | Authors: | Kroemer, M, Schulz, G.E. | | Deposit date: | 2002-01-14 | | Release date: | 2002-05-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The Structure of L-Rhamnulose-1-Phosphate Aldolase (Class II) Solved by Low-Resolution Sir Phasing and 20-Fold Ncs Averaging
Acta Crystallogr.,Sect.D, 58, 2002
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4OQB
 | | Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide | | Descriptor: | (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide, DNA (26-MER), Poly [ADP-ribose] polymerase 1, ... | | Authors: | Pascal, J.M, Steffen, J.D. | | Deposit date: | 2014-02-07 | | Release date: | 2014-07-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.362 Å) | | Cite: | Discovery and Structure-Activity Relationship of Novel 2,3-Dihydrobenzofuran-7-carboxamide and 2,3-Dihydrobenzofuran-3(2H)-one-7-carboxamide Derivatives as Poly(ADP-ribose)polymerase-1 Inhibitors.
J.Med.Chem., 57, 2014
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4K4R
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