1W1Y
 
 | | Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(L-Tyr-L-Pro) at 1.85 A resolution | | Descriptor: | CHITINASE B, CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR, GLYCEROL, ... | | Authors: | Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, Van Aalten, D.M.F. | | Deposit date: | 2004-06-24 | | Release date: | 2005-01-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors
J.Med.Chem., 47, 2004
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2QBS
 | | Crystal structure of ptp1b-inhibitor complex | | Descriptor: | 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W. | | Deposit date: | 2007-06-18 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
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1W1P
 | | Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(Gly-L-Pro) at 2.1 A resolution | | Descriptor: | CHITINASE B, CYCLO-(GLYCINE-L-PROLINE) INHIBITOR, GLYCEROL, ... | | Authors: | Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, Van Aalten, D.M.F. | | Deposit date: | 2004-06-23 | | Release date: | 2005-01-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors
J.Med.Chem., 47, 2004
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1W1T
 | | Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(His-L-Pro) at 1.9 A resolution | | Descriptor: | CHITINASE B, CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR, GLYCEROL, ... | | Authors: | Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, van Aalten, D.M.F. | | Deposit date: | 2004-06-24 | | Release date: | 2005-01-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors
J.Med.Chem., 47, 2004
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4F7V
 | | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1D (HP26) | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine | | Authors: | Shaw, G, Shi, G, Ji, X. | | Deposit date: | 2012-05-16 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Bisubstrate analog inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New lead exhibits a distinct binding mode.
Bioorg.Med.Chem., 20, 2012
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3UDE
 | | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1B | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine, ACETATE ION | | Authors: | Shaw, G, Shi, G, Ji, X. | | Deposit date: | 2011-10-28 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties.
Bioorg.Med.Chem., 20, 2012
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3UD5
 | | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1A | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine | | Authors: | Shaw, G, Shi, G, Ji, X. | | Deposit date: | 2011-10-27 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties.
Bioorg.Med.Chem., 20, 2012
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1MMJ
 | | Porcine pancreatic elastase complexed with a potent peptidyl inhibitor, FR136706 | | Descriptor: | 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2-METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID, CALCIUM ION, SULFATE ION, ... | | Authors: | Kinoshita, T. | | Deposit date: | 2002-09-04 | | Release date: | 2002-12-23 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | True interaction mode of porcine pancreatic elastase with FR136706, a
potent peptidyl inhibitor
Bioorg.Med.Chem.Lett., 13, 2003
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1MIK
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1MU8
 | | thrombin-hirugen_l-378,650 | | Descriptor: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | Authors: | Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J. | | Deposit date: | 2002-09-23 | | Release date: | 2004-04-06 | | Last modified: | 2021-07-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines.
J.Med.Chem., 46, 2003
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1MWA
 | | 2C/H-2KBM3/DEV8 ALLOGENEIC COMPLEX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2C T CELL RECEPTOR ALPHA CHAIN, ... | | Authors: | Luz, J.G, Huang, M.D, Garcia, K.C, Rudolph, M.G, Teyton, L, Wilson, I.A. | | Deposit date: | 2002-09-27 | | Release date: | 2002-11-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural comparison of allogeneic and syngeneic T cell receptor-peptide-major histocompatibility
complex complexes: a buried alloreactive mutation subtly alters peptide presentation substantially
increasing V(beta) Interactions.
J.EXP.MED., 195, 2002
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1N2R
 | | A natural selected dimorphism in HLA B*44 alters self, peptide reportoire and T cell recognition. | | Descriptor: | ACETIC ACID, Beta-2-microglobulin, HLA DPA*0201 PEPTIDE, ... | | Authors: | Macdonald, W.A, Purcell, A.W, Williams, D.S, Mifsud, N, Ely, L.K, Gorman, J.J, Clements, C.S, Kjer-Nielsen, L, Koelle, D.M, Brooks, A.G, Lovrecz, G.O, Lu, L, Rossjohn, J, McCluskey, J. | | Deposit date: | 2002-10-24 | | Release date: | 2004-03-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A naturally selected dimorphism within the HLA-B44 supertype alters class I structure, peptide repertoire, and T cell recognition.
J.Exp.Med., 198, 2003
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1MUI
 | | Crystal structure of HIV-1 protease complexed with Lopinavir. | | Descriptor: | N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, protease | | Authors: | Stoll, V, Qin, W, Stewart, K.D, Jakob, C, Park, C, Walter, K, Simmer, R.L, Helfrich, R, Bussiere, D, Kao, J, Kempf, D, Sham, H.L, Norbeck, D.W. | | Deposit date: | 2002-09-23 | | Release date: | 2002-10-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | X-ray Crystallographic Structure of ABT-378 (Lopinavir) Bound to HIV-1 Protease
BIOORG.MED.CHEM., 10, 2002
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1N46
 | | CRYSTAL STRUCTURE OF HUMAN TR BETA LIGAND-BINDING DOMAIN COMPLEXED WITH A POTENT SUBTYPE-SELECTIVE THYROMIMETIC | | Descriptor: | Thyroid hormone receptor Beta-1, [4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-6-AZAURACIL | | Authors: | Dow, R.L, Schneider, S.R, Paight, E.S, Hank, R.F, Chiang, P, Cornelius, P, Lee, E, Newsome, W.P, Swick, A.G, Spitzer, J, Hargrove, D.M, Patterson, T.A, Pandit, J, Chrunyk, B.A, LeMotte, P.K, Danley, D.E, Rosner, M.H, Ammirati, M.J, Simons, S.P, Schulte, G.K, Tate, B.F, DaSilva-Jardine, P. | | Deposit date: | 2002-10-30 | | Release date: | 2003-04-22 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Novel Series of 6-Azauracil-Based Thyroid Hormone Receptor Ligands:
Potent, TRbeta Subtype-Selective Thyromimetics
Bioorg.Med.Chem.Lett., 13, 2003
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1N0T
 | | X-ray structure of the GluR2 ligand-binding core (S1S2J) in complex with the antagonist (S)-ATPO at 2.1 A resolution. | | Descriptor: | (S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID, ACETATE ION, Glutamate receptor 2, ... | | Authors: | Hogner, A, Greenwood, J.R, Liljefors, T, Lunn, M.-L, Egebjerg, J, Larsen, I.K, Gouaux, E, Kastrup, J.S. | | Deposit date: | 2002-10-15 | | Release date: | 2003-03-04 | | Last modified: | 2017-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Competitive antagonism of AMPA receptors by ligands of
different classes: crystal structure of ATPO bound to the
GluR2 ligand-binding core, in comparison with DNQX.
J.Med.Chem., 46, 2003
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1MUE
 | | Thrombin-Hirugen-L405,426 | | Descriptor: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | Authors: | Burgey, C.S, Robinson, K.A, Lyle, T.A, Nantermet, P.G, Selnick, H.G, Isaacs, R.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Stranieri, M.T, Cook, J.J, McMasters, D.R, Pellicore, J.M, Pal, S, Wallace, A.A, Clayton, F.C, Bohn, D, Welsh, D.C, Lynch, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P. | | Deposit date: | 2002-09-23 | | Release date: | 2004-04-06 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides.
Bioorg.Med.Chem.Lett., 13, 2003
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1MZS
 | | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III WITH BOUND dichlorobenzyloxy-indole-carboxylic acid inhibitor | | Descriptor: | 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE-2-CARBOXYLIC ACID, 3-oxoacyl-[acyl-carrier-protein] synthase III, PHOSPHATE ION | | Authors: | Daines, R.A, Pendrak, I, Sham, K, Van Aller, G.S, Konstantinidis, A.K, Lonsdale, J.T, Janson, C.A, Qui, X, Brandt, M, Silverman, C, Head, M.S. | | Deposit date: | 2002-10-09 | | Release date: | 2002-11-13 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling
J.Med.Chem., 46, 2003
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1MU6
 | | Crystal Structure of Thrombin in Complex with L-378,622 | | Descriptor: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | Authors: | Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J. | | Deposit date: | 2002-09-23 | | Release date: | 2004-04-06 | | Last modified: | 2021-07-21 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines.
J.Med.Chem., 46, 2003
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4W9C
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(oxazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 2) | | Descriptor: | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | | Authors: | Gadd, M.S, Hewitt, S, Galdeano, C, van Molle, I, Ciulli, A. | | Deposit date: | 2014-08-27 | | Release date: | 2014-09-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
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4W1O
 | | PDE4D complexed with inhibitor | | Descriptor: | N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4D | | Authors: | Sorensen, M.D. | | Deposit date: | 2014-08-14 | | Release date: | 2014-11-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis
J.Med.Chem, 57, 2014
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4URU
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | 4-METHOXY-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
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5FHO
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with (S)-2-Amino-3-(5-(2-(3-chlorobenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid at 2.3 A resolution | | Descriptor: | (1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2015-12-22 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tweaking Subtype Selectivity and Agonist Efficacy at (S)-2-Amino-3-(3-hydroxy-5-methyl-isoxazol-4-yl)propionic acid (AMPA) Receptors in a Small Series of BnTetAMPA Analogues.
J.Med.Chem., 59, 2016
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4W7P
 | | Crystal Structure of ROCK 1 bound to YB-15-QD37 | | Descriptor: | N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine, Rho-associated protein kinase 1 | | Authors: | Sprague, E.R. | | Deposit date: | 2014-08-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Novel ROCK inhibitors for the treatment of pulmonary arterial hypertension.
Bioorg.Med.Chem.Lett., 24, 2014
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4W8E
 | | Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342) | | Descriptor: | 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Serine/threonine-protein kinase 24 36 kDa subunit | | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | Deposit date: | 2014-08-24 | | Release date: | 2015-03-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
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4W9D
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methyloxazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 3) | | Descriptor: | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-oxazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | | Authors: | Gadd, M.S, Hewitt, S, Galdeano, C, van Molle, I, Ciulli, A. | | Deposit date: | 2014-08-27 | | Release date: | 2014-09-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
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