3I3S
 
 | | Crystal Structure of H-Ras with Thr50 replaced by Isoleucine | | Descriptor: | CALCIUM ION, GTPase HRas, MAGNESIUM ION, ... | | Authors: | Gremer, L, Dvorsky, R, Merbitz-Zahradnik, T, Wittinghofer, A, Ahmadian, M.R. | | Deposit date: | 2009-06-30 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | A restricted spectrum of NRAS mutations causes Noonan syndrome.
Nat.Genet., 42, 2010
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3JU6
 | | Crystal Structure of Dimeric Arginine Kinase in Complex with AMPPNP and Arginine | | Descriptor: | ARGININE, Arginine kinase, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Wu, X, Ye, S, Guo, S, Yan, W, Bartlam, M, Rao, Z. | | Deposit date: | 2009-09-14 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural basis for a reciprocating mechanism of negative cooperativity in dimeric phosphagen kinase activity
Faseb J., 24, 2010
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4IXC
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4J3I
 | | X-ray crystal structure of bromodomain complex to 1.24 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 4, ... | | Authors: | Stein, A.J, White, A, Suto, R.K. | | Deposit date: | 2013-02-05 | | Release date: | 2014-01-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | RVX-208, an Inducer of ApoA-I in Humans, Is a BET Bromodomain Antagonist.
Plos One, 8, 2013
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3Q2N
 | | Mouse E-cadherin EC1-2 L175D mutant | | Descriptor: | CALCIUM ION, Cadherin-1, TETRAETHYLENE GLYCOL | | Authors: | Harrison, O.J, Jin, X, Shapiro, L. | | Deposit date: | 2010-12-20 | | Release date: | 2011-02-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | The extracellular architecture of adherens junctions revealed by crystal structures of type I cadherins.
Structure, 19, 2011
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3HW1
 | | Structure of Bace (beta secretase) in complex with ligand EV2 | | Descriptor: | 3-pyrrolidin-1-ylquinoxalin-2-amine, Beta-secretase 1, GLYCEROL | | Authors: | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | | Deposit date: | 2009-06-17 | | Release date: | 2009-11-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
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3OI7
 | | Structure of the structure of the H13A mutant of Ykr043C in complex with sedoheptulose-1,7-bisphosphate | | Descriptor: | 1,2-ETHANEDIOL, 1,7-di-O-phosphono-beta-D-altro-hept-2-ulofuranose, GLYCEROL, ... | | Authors: | Singer, A.U, Xu, X, Dong, A, Cui, H, Clasquin, M.F, Caudy, A.A, Edwards, A.M, Savchenko, A, Joachimiak, A, Yakunin, A.F, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-08-18 | | Release date: | 2010-11-17 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Riboneogenesis in yeast.
Cell(Cambridge,Mass.), 145, 2011
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4H3Y
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6OCQ
 | | Crystal structure of RIP1 kinase in complex with a pyrrolidine | | Descriptor: | 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one, Receptor-interacting serine/threonine-protein kinase 1, SULFATE ION | | Authors: | Thorpe, J.H, Harris, P.A. | | Deposit date: | 2019-03-25 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.793 Å) | | Cite: | Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase.
J.Med.Chem., 62, 2019
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2W0P
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3HVG
 | | Structure of bace (beta secretase) in Complex with EV0 | | Descriptor: | 2-amino-6-propylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | | Authors: | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | | Deposit date: | 2009-06-16 | | Release date: | 2009-11-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
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3SZ1
 | | Human PPAR gamma ligand binding domain in complex with luteolin and myristic acid | | Descriptor: | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, MYRISTIC ACID, Peroxisome proliferator-activated receptor gamma, ... | | Authors: | Puhl, A.C, Bernardes, A, Polikarpov, I. | | Deposit date: | 2011-07-18 | | Release date: | 2012-03-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Mode of peroxisome proliferator-activated receptor gamma activation by luteolin.
Mol.Pharmacol., 81, 2012
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3HLN
 | | Crystal structure of ClpP A153C mutant with inter-heptamer disulfide bonds | | Descriptor: | ATP-dependent Clp protease proteolytic subunit, CALCIUM ION | | Authors: | Kimber, M.S, Yu, A.Y.H, Borg, M, Chan, H.S, Houry, W.A. | | Deposit date: | 2009-05-27 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural and Theoretical Studies Indicate that the Cylindrical Protease ClpP Samples Extended and Compact Conformations.
Structure, 18, 2010
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2WKC
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6OH7
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3MKF
 | | SHV-1 beta-lactamase complex with GB0301 | | Descriptor: | ({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | | Authors: | van den Akker, F, Ke, W. | | Deposit date: | 2010-04-14 | | Release date: | 2010-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Novel Insights into the Mode of Inhibition of Class A SHV-1 {beta}-Lactamases Revealed by Boronic Acid Transition State Inhibitors.
Antimicrob.Agents Chemother., 55, 2011
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3R7R
 | | Structure-based design of thienobenzoxepin inhibitors of PI3-Kinase | | Descriptor: | 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Wiesmann, C. | | Deposit date: | 2011-03-22 | | Release date: | 2011-08-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-based design of thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 21, 2011
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4IWV
 | | Crystals structure of Human Glucokinase in complex with small molecule activator | | Descriptor: | (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide, Glucokinase isoform 3, SODIUM ION, ... | | Authors: | Ogg, D.J, Hargreaves, D, Gerhardt, S, Flavell, L, McAlister, M. | | Deposit date: | 2013-01-24 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimising pharmacokinetics of glucokinase activators with matched triplicate design sets the discovery of AZD3651 and AZD9485
To be Published
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6ODG
 | | SVQIVY, Crystal Structure of a tau protein fragment | | Descriptor: | Microtubule-associated protein tau | | Authors: | Eisenberg, D.S, Boyer, D.R, Sawaya, M.R, Seidler, P.M. | | Deposit date: | 2019-03-26 | | Release date: | 2019-10-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structure-based inhibitors halt prion-like seeding by Alzheimer's disease-and tauopathy-derived brain tissue samples.
J.Biol.Chem., 294, 2019
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3MSJ
 | | Structure of bace (beta secretase) in complex with inhibitor | | Descriptor: | 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol, BETA-SECRETASE 1, GLYCEROL | | Authors: | Madden, J, Kramer, J, Smith, M.A, Barker, J, Godemann, R. | | Deposit date: | 2010-04-29 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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8KEM
 | | PKS domains-fused AmpC EC2 | | Descriptor: | SDR family NAD(P)-dependent oxidoreductase,Beta-lactamase | | Authors: | Son, S.Y, Bae, D.W, Cha, S.S. | | Deposit date: | 2023-08-12 | | Release date: | 2024-06-05 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.76998281 Å) | | Cite: | Structural investigation of the docking domain assembly from trans-AT polyketide synthases.
Structure, 2024
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3GNV
 | | HCV NS5B polymerase in complex with 1,5 benzodiazepine inhibitor 1b | | Descriptor: | (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, GLYCEROL, RNA-directed RNA polymerase | | Authors: | De Bondt, H, Nyanguile, O. | | Deposit date: | 2009-03-18 | | Release date: | 2009-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based design of a benzodiazepine scaffold yields a potent allosteric inhibitor of hepatitis C NS5B RNA polymerase.
J.Med.Chem., 52, 2009
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3GWE
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2WIY
 | | Cytochrome P450 XplA heme domain P21212 | | Descriptor: | 1,2-ETHANEDIOL, CYTOCHROME P450-LIKE PROTEIN XPLA, IMIDAZOLE, ... | | Authors: | Sabbadin, F, Jackson, R, Bruce, N.C, Grogan, G. | | Deposit date: | 2009-05-18 | | Release date: | 2009-08-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | The 1.5-A Structure of Xpla-Heme, an Unusual Cytochrome P450 Heme Domain that Catalyzes Reductive Biotransformation of Royal Demolition Explosive.
J.Biol.Chem., 284, 2009
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3GWA
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