2LGE
 
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6BOH
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6S82
 | | Structure Of D80A-Fructofuranosidase From Xanthophyllomyces Dendrorhous Complexed With Tris-buffer molecule And hydroquinone | | Descriptor: | 1,2-ETHANEDIOL, 1,4-benzoquinone, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Ramirez-Escudero, M, Sanz-Aparicio, J. | | Deposit date: | 2019-07-08 | | Release date: | 2020-04-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Deciphering the molecular specificity of phenolic compounds as inhibitors or glycosyl acceptors of beta-fructofuranosidase from Xanthophyllomyces dendrorhous.
Sci Rep, 9, 2019
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2Y4P
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4AW1
 | | Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the PIF-Pocket | | Descriptor: | 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Schulze, J.O, Busschots, K, Lopez-Garcia, L.A, Lammi, C, Stroba, A, Zeuzem, S, Piiper, A, Alzari, P.M, Neimanis, S, Arencibia, J.M, Engel, M, Biondi, R.M. | | Deposit date: | 2012-05-30 | | Release date: | 2012-10-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Substrate-Selective Inhibition of Protein Kinase Pdk1 by Small Compounds that Bind to the Pif-Pocket Allosteric Docking Site.
Chem.Biol., 19, 2012
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3QKK
 | | Spirochromane Akt Inhibitors | | Descriptor: | Glycogen synthase kinase-3 beta, N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase | | Authors: | Kallan, N.C, Spencer, K.L, Blake, J.F, Xu, R, Heizer, J, Bencsik, J.R, Mitchell, I.S, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J. | | Deposit date: | 2011-02-01 | | Release date: | 2011-03-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery and SAR of spirochromane Akt inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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1TVO
 | | The structure of ERK2 in complex with a small molecule inhibitor | | Descriptor: | 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE, Mitogen-activated protein kinase 1 | | Authors: | Kinoshita, T. | | Deposit date: | 2004-06-30 | | Release date: | 2005-09-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of a selective ERK inhibitor and structural determination of the inhibitor-ERK2 complex
Biochem.Biophys.Res.Commun., 336, 2005
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5PAI
 | | human factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide at 1.73A | | Descriptor: | CALCIUM ION, CHLORIDE ION, Coagulation factor VII heavy chain, ... | | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | Deposit date: | 2016-11-10 | | Release date: | 2017-06-21 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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3N7O
 | | X-ray structure of human chymase in complex with small molecule inhibitor. | | Descriptor: | (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chymase, ... | | Authors: | Abad, M.C, Kervinen, J, Crysler, C, Bayoumy, S, Spurlino, J, Deckman, I, Greco, M.N, Maryanoff, B.E, Degaravilla, L. | | Deposit date: | 2010-05-27 | | Release date: | 2010-07-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potency variation of small-molecule chymase inhibitors across species.
Biochem. Pharmacol., 80, 2010
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1JII
 | | Crystal structure of S. aureus TyrRS in complex with SB-219383 | | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACETIC ACID, tyrosyl-tRNA synthetase | | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors.
Protein Sci., 10, 2001
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1CS1
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2BT0
 | | Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design | | Descriptor: | 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP90-ALPHA | | Authors: | Dymock, B.W, Barril, X, Brough, P.A, Cansfield, J.E, Massey, A, McDonald, E, Hubbard, R.E, Surgenor, A, Roughley, S.D, Webb, P, Workman, P, Wright, L, Drysdale, M.J. | | Deposit date: | 2005-05-24 | | Release date: | 2005-06-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design.
J. Med. Chem., 48, 2005
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1CKI
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2Y24
 | | STRUCTURAL BASIS FOR SUBSTRATE RECOGNITION BY ERWINIA CHRYSANTHEMI GH5 GLUCURONOXYLANASE | | Descriptor: | 4-O-methyl-alpha-D-glucopyranuronic acid-(1-2)-[beta-D-xylopyranose-(1-4)]beta-D-xylopyranose-(1-4)-beta-D-xylopyranose, IMIDAZOLE, TETRAETHYLENE GLYCOL, ... | | Authors: | Urbanikova, L, Vrsanska, M, Krogh, K.B, Hoff, T, Biely, P. | | Deposit date: | 2010-12-13 | | Release date: | 2011-06-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Structural Basis for Substrate Recognition by Erwinia Chrysanthemi Gh30 Glucuronoxylanase.
FEBS J., 278, 2011
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4LWY
 | | L(M196)H,H(M202)L Double Mutant Structure of Photosynthetic Reaction Center From Rhodobacter Sphaeroides strain RV | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Gabdulkhakov, A.G. | | Deposit date: | 2013-07-29 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.903 Å) | | Cite: | Molecular Dynamic Studies of Reaction Centers Mutants from Rhodobacter sphaeroides and his mutant form L(M196)H+H(M202)L
CRYSTALLOGR REP., 59, 2014
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2QT7
 | | Crystallographic structure of the mature ectodomain of the human receptor-type protein-tyrosine phosphatase IA-2 at 1.30 Angstroms | | Descriptor: | CALCIUM ION, Receptor-type tyrosine-protein phosphatase-like N | | Authors: | Primo, M.E, Klinke, S, Sica, M.P, Goldbaum, F.A, Jakoncic, J, Poskus, E, Ermacora, M.R. | | Deposit date: | 2007-08-01 | | Release date: | 2007-12-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure of the Mature Ectodomain of the Human Receptor-type Protein-tyrosine Phosphatase IA-2
J.Biol.Chem., 283, 2008
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3C6T
 | | Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 14 | | Descriptor: | 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide, Reverse transcriptase | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2008-02-05 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations.
Bioorg.Med.Chem.Lett., 18, 2008
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2R50
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3N8B
 | | Crystal Structure of Borrelia burgdorferi Pur-alpha | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Uncharacterized protein | | Authors: | Graebsch, A, Roche, S, Kostrewa, D, Niessing, D. | | Deposit date: | 2010-05-28 | | Release date: | 2010-10-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Of bits and bugs--on the use of bioinformatics and a bacterial crystal structure to solve a eukaryotic repeat-protein structure.
Plos One, 5, 2010
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3HGN
 | | Structure of porcine pancreatic elastase complexed with a potent peptidyl inhibitor FR130180 determined by neutron crystallography | | Descriptor: | 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoic acid, CALCIUM ION, Elastase-1, ... | | Authors: | Tamada, T, Kinoshita, T, Kuroki, R, Tada, T. | | Deposit date: | 2009-05-14 | | Release date: | 2009-07-28 | | Last modified: | 2024-10-30 | | Method: | NEUTRON DIFFRACTION (1.65 Å), X-RAY DIFFRACTION | | Cite: | Combined High-Resolution Neutron and X-ray Analysis of Inhibited Elastase Confirms the Active-Site Oxyanion Hole but Rules against a Low-Barrier Hydrogen Bond
J.Am.Chem.Soc., 131, 2009
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2BRO
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-09 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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4JX2
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1HIZ
 | | Xylanase T6 (Xt6) from Bacillus Stearothermophilus | | Descriptor: | ENDO-1,4-BETA-XYLANASE, SULFATE ION, alpha-D-galactopyranose, ... | | Authors: | Sainz, G, Tepplitsky, A, Stojanoff, V, Thompson, A, Shoham, Y, Shoham, G. | | Deposit date: | 2001-01-05 | | Release date: | 2002-01-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure Determination of the Extracellular Xylanase from Geobacillus Stearothermophilus by Selenomethionyl MAD Phasing
Acta Crystallogr.,Sect.D, 60, 2004
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3R4M
 | | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | | Descriptor: | 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE, Heat shock protein HSP 90-alpha | | Authors: | Almassy, R.J. | | Deposit date: | 2011-03-17 | | Release date: | 2011-04-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
J.Med.Chem., 54, 2011
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5POD
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N07807b | | Descriptor: | 1,2-ETHANEDIOL, 6-amino-1-methylquinolin-2(1H)-one, Bromodomain-containing protein 1, ... | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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