4J2L
 
 | | Crystal Structure of AXH domain complexed with Capicua | | Descriptor: | Ataxin-1, Protein capicua homolog | | Authors: | Song, J.-J, Kim, E. | | Deposit date: | 2013-02-04 | | Release date: | 2013-04-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structural basis of protein complex formation and reconfiguration by polyglutamine disease protein Ataxin-1 and Capicua
Genes Dev., 27, 2013
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4QR5
 | | Brd4 Bromodomain 1 complex with its novel inhibitors | | Descriptor: | Bromodomain-containing protein 4, N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide | | Authors: | Xiong, B, Cao, D.Y, Chen, T.T, Xu, Y.C. | | Deposit date: | 2014-06-30 | | Release date: | 2015-07-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization
J.Med.Chem., 58, 2015
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2YRT
 | | Solution structure of the CHORD domain of human CHORD-containing protein 1 | | Descriptor: | CHORD containing protein-1, ZINC ION | | Authors: | Nameki, N, Saito, K, Koshiba, S, Kigawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-04-03 | | Release date: | 2008-04-08 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the CHORD domain of human CHORD-containing protein 1
To be Published
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4LXT
 | | Crystal structure WlaRD, a sugar 3N-formyl transferase in the presence of dTdp-Qui3N and 5-N-Formyl-THF | | Descriptor: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ... | | Authors: | Thoden, J.B, Goneau, M.-F, Gilbert, M, Holden, H.M. | | Deposit date: | 2013-07-30 | | Release date: | 2013-08-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure of a sugar N-formyltransferase from Campylobacter jejuni.
Biochemistry, 52, 2013
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3TE5
 | | structure of the regulatory fragment of sacchromyces cerevisiae ampk in complex with NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Carbon catabolite-derepressing protein kinase, Nuclear protein SNF4, ... | | Authors: | Mayer, F.V, Heath, R, Underwood, E, Sanders, M.J, Carmena, D, McCartney, R, Leiper, F.C, Xiao, B, Jing, C, Walker, P.A, Haire, L.F, Ogrodowicz, R, Martin, S.R, Schmidt, M.C, Gamblin, S.J, Carling, D. | | Deposit date: | 2011-08-12 | | Release date: | 2011-11-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | ADP Regulates SNF1, the Saccharomyces cerevisiae Homolog of AMP-Activated Protein Kinase.
Cell Metab, 14, 2011
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1UKI
 | | Structural basis for the selective inhibition of JNK1 by the scaffolding protein JIP1 and SP600125 | | Descriptor: | 11-mer peptide from C-jun-amino-terminal kinase interacting protein 1, 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE, mitogen-activated protein kinase 8 isoform 4 | | Authors: | Heo, Y.-S, Kim, Y.K, Sung, B.-J, Lee, H.S, Lee, J.I, Seo, C.I, Park, S.-Y, Kim, J.H, Hyun, Y.-L, Jeon, Y.H, Ro, S, Lee, T.G, Cho, J.M, Hwang, K.Y, Yang, C.-H. | | Deposit date: | 2003-08-23 | | Release date: | 2004-08-30 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for the selective inhibition of JNK1 by the scaffolding protein JIP1 and SP600125
Embo J., 23, 2004
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1TA6
 | | Crystal structure of thrombin in complex with compound 14b | | Descriptor: | 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE, Hirudin, thrombin | | Authors: | Tucker, T.J, Brady, S.F, Lumma, W.C, Lewis, S.D, Gardel, S.J, Naylor-Olsen, A.M, Yan, Y, Sisko, J.T, Stauffer, K.J, Lucas, B.Y, Lynch, J.J, Cook, J.J, Stranieri, M.T, Holahan, M.A, Lyle, E.A, Baskin, E.P, Chen, I.-W, Dancheck, K.B, Krueger, J.A, Cooper, C.M, Vacca, J.P. | | Deposit date: | 2004-05-19 | | Release date: | 2004-06-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and synthesis of a series of potent and orally bioavailable
noncovalent thrombin inhibitors that utilize nonbasic groups in the P1 position
J.Med.Chem., 41, 1998
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7L23
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4QE0
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3CQ0
 | | Crystal Structure of TAL2_YEAST | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Putative transaldolase YGR043C, ... | | Authors: | Huang, H, Niu, L, Teng, M. | | Deposit date: | 2008-04-01 | | Release date: | 2009-04-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structure and identification of NQM1/YGR043C, a transaldolase from Saccharomyces cerevisiae
Proteins, 73, 2008
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1M5R
 | | Ternary complex of T4 phage BGT with UDP and a 13 mer DNA duplex | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-D(*CP*TP*AP*TP*CP*TP*GP*AP*GP*TP*AP*TP*C)-3', ... | | Authors: | Lariviere, L, Morera, S. | | Deposit date: | 2002-07-10 | | Release date: | 2002-12-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Base-flipping mechanism for the T4 phage beta-glucosyltransferase and
identification of a transition state analog
J.Mol.Biol., 324, 2002
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4F1U
 | | Subatomic resolution structure of a high affinity periplasmic phosphate-binding protein (PfluDING) bound with phosphate at pH 4.5 | | Descriptor: | 1,2-ETHANEDIOL, HYDROGENPHOSPHATE ION, Putative alkaline phosphatase, ... | | Authors: | Liebschner, D, Elias, M, Tawfik, D.S, Moniot, S, Fournier, B, Scott, K, Jelsch, C, Guillot, B, Lecomte, C, Chabriere, E. | | Deposit date: | 2012-05-07 | | Release date: | 2012-05-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | The molecular basis of phosphate discrimination in arsenate-rich environments.
Nature, 491, 2012
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4F5M
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3EAW
 | | Replacement of Val3 in Human Thymidylate Synthase Affects Its Kinetic Properties and Intracellular Stability | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Thymidylate synthase | | Authors: | Huang, X, Gibson, L.M, Bell, B.J, Lovelace, L.L, Pena, M.M, Berger, F.G, Berger, S.H. | | Deposit date: | 2008-08-26 | | Release date: | 2010-03-02 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Replacement of Val3 in human thymidylate synthase affects its kinetic properties and intracellular stability .
Biochemistry, 49, 2010
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4QKL
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3OAB
 | | Mint deletion mutant of heterotetrameric geranyl pyrophosphate synthase in complex with ligands | | Descriptor: | 1,2-ETHANEDIOL, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, DIMETHYLALLYL S-THIOLODIPHOSPHATE, ... | | Authors: | Hsieh, F.-L, Chang, T.-H, Ko, T.-P, Wang, A.H.-J. | | Deposit date: | 2010-08-05 | | Release date: | 2010-11-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Enhanced specificity of mint geranyl pyrophosphate synthase by modifying the R-loop interactions
J.Mol.Biol., 404, 2010
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1XOM
 | | Catalytic Domain Of Human Phosphodiesterase 4D In Complex With Cilomilast | | Descriptor: | 1,2-ETHANEDIOL, CILOMILAST, MAGNESIUM ION, ... | | Authors: | Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J. | | Deposit date: | 2004-10-06 | | Release date: | 2004-12-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004
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1ST2
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7LEF
 | | HIV-1 Protease WT (NL4-3) in Complex with PU7 (LR3-67) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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4LYP
 | | Crystal Structure of Glycoside Hydrolase Family 5 Mannosidase from Rhizomucor miehei | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Exo-beta-1,4-mannosidase, GUANIDINE | | Authors: | Jiang, Z.Q, Zhou, P, Yang, S.Q, Liu, Y, Yan, Q.J. | | Deposit date: | 2013-07-31 | | Release date: | 2014-08-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Structural insights into the substrate specificity and transglycosylation activity of a fungal glycoside hydrolase family 5 beta-mannosidase.
Acta Crystallogr.,Sect.D, 70, 2014
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7LEG
 | | HIV-1 Protease WT (NL4-3) in Complex with PU8 (LR4-06) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7LEA
 | | HIV-1 Protease WT (NL4-3) in Complex with PU1 (LR3-46) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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4QJW
 | | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-06-05 | | Release date: | 2015-04-15 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Chemmedchem, 10, 2015
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7LE7
 | | HIV-1 Protease WT (NL4-3) in Complex with GS-8374 | | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.978 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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4E2Y
 | | X-ray Structure of the E224Q mutant of TcaB9, a C-3'-Methyltransferase, in Complex with S-Adenosyl-L-Homocysteine and Sugar Product | | Descriptor: | (2R,4S,6R)-4-amino-4,6-dimethyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), S-ADENOSYL-L-HOMOCYSTEINE, TcaB9, ... | | Authors: | Bruender, N.A, Holden, H.M. | | Deposit date: | 2012-03-09 | | Release date: | 2012-04-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Probing the catalytic mechanism of a C-3'-methyltransferase involved in the biosynthesis of D-tetronitrose.
Protein Sci., 21, 2012
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