4E90
 
 | | Human phosphodiesterase 9 in complex with inhibitors | | Descriptor: | 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2012-03-20 | | Release date: | 2013-02-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
J.Med.Chem., 55, 2012
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8HS5
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8QZS
 | | Cryo-EM structure of the cross-exon B-like complex | | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, Microfibrillar-associated protein 1, NHP2-like protein 1, ... | | Authors: | Zhang, Z, Kumar, V, Dybkov, O, Will, C.L, Zhong, J, Ludwig, S, Urlaub, H, Kastner, B, Stark, H, Luehrmann, R. | | Deposit date: | 2023-10-29 | | Release date: | 2024-05-22 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Structural insights into the cross-exon to cross-intron spliceosome switch.
Nature, 630, 2024
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4MZE
 | | Crystal structure of hPIV3 hemagglutinin-neuraminidase, H552Q/Q559R mutant | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Xu, R, Wilson, I.A. | | Deposit date: | 2013-09-30 | | Release date: | 2013-11-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Interaction between the hemagglutinin-neuraminidase and fusion glycoproteins of human parainfluenza virus type III regulates viral growth in vivo.
MBio, 4, 2013
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4XYF
 | | Crystal structure of c-Met in complex with (S)-5-(8-fluoro-3-(1-(3-(2-methoxyethoxy)quinolin-6-yl)ethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole | | Descriptor: | 6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline, Hepatocyte growth factor receptor | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2015-02-02 | | Release date: | 2015-03-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of Potent and Selective 8-Fluorotriazolopyridine c-Met Inhibitors.
J.Med.Chem., 58, 2015
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9D29
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4EL5
 | | Crystal structure of GPb in complex with DK12 | | Descriptor: | 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | | Authors: | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2012-04-10 | | Release date: | 2012-07-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: Synthesis, biochemical and biological assessment.
Eur.J.Med.Chem., 54, 2012
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7VZO
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1TJ9
 | | Structure of the complexed formed between group II phospholipase A2 and a rationally designed tetra peptide,Val-Ala-Arg-Ser at 1.1A resolution | | Descriptor: | ACETIC ACID, Phospholipase A2, SULFATE ION, ... | | Authors: | Singh, N, Ethayathulla, A.S, K Somvanshi, R, Sharma, S, Dey, S, Perbandt, M, Betzel, C, Kaur, P, Singh, T.P. | | Deposit date: | 2004-06-03 | | Release date: | 2004-06-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure of the complex formed between group II phospholipase A2 and a rationally designed tetra peptide,Val-Ala-Arg-Ser at 1.1A resolution
TO BE PUBLISHED
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1TL8
 | | Human DNA topoisomerase I (70 kDa) in complex with the indenoisoquinoline AI-III-52 and covalent complex with a 22 base pair DNA duplex | | Descriptor: | 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM, 5'-D(*(TPC)P*GP*AP*AP*AP*AP*AP*TP*TP*TP*TP*T)-3', 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*TP*T)-3', ... | | Authors: | Ioanoviciu, A, Antony, S, Pommier, Y, Staker, B.L, Stewart, L, Cushman, M. | | Deposit date: | 2004-06-09 | | Release date: | 2005-06-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Synthesis and Mechanism of Action Studies of a Series of Norindenoisoquinoline Topoisomerase I Poisons Reveal an Inhibitor with a Flipped Orientation in the Ternary DNA-Enzyme-Inhibitor Complex As Determined by X-ray Crystallographic Analysis
J.Med.Chem., 48, 2005
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4Y5N
 | | Endothiapepsin in complex with fragment 337 | | Descriptor: | 1,2-ETHANEDIOL, 6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | | Authors: | Fu, K, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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1T56
 | | Crystal structure of TetR family repressor M. tuberculosis EthR | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, EthR repressor, GLYCEROL | | Authors: | Dover, L.G, Corsino, P.E, Daniels, I.R, Cocklin, S.L, Tatituri, V, Besra, G.S, Futterer, K. | | Deposit date: | 2004-05-03 | | Release date: | 2004-07-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of the TetR/CamR Family Repressor Mycobacterium tuberculosis EthR Implicated in Ethionamide Resistance.
J.Mol.Biol., 340, 2004
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2MU1
 | | NMR structure of the core domain of NP_346487.1, a putative phosphoglycolate phosphatase from Streptococcus pneumoniae TIGR4 | | Descriptor: | Hydrolase, haloacid dehalogenase-like family | | Authors: | Jaudzems, K, Serrano, P, Pedrini, B, Geralt, M, Wuthrich, K, Joint Center for Structural Genomics (JCSG) | | Deposit date: | 2014-09-03 | | Release date: | 2014-10-01 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | J-UNIO protocol used for NMR structure determination of the 206-residue protein NP_346487.1 from Streptococcus pneumoniae TIGR4.
J.Biomol.Nmr, 61, 2015
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8HHT
 | | Crystal structure of the SARS-CoV-2 main protease in complex with Hit-1 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide | | Authors: | Zeng, R, Xie, L.W, Huang, C, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | | Deposit date: | 2022-11-17 | | Release date: | 2023-03-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A new generation M pro inhibitor with potent activity against SARS-CoV-2 Omicron variants.
Signal Transduct Target Ther, 8, 2023
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7OOL
 | | Crystal structure of a Candidatus photodesmus katoptron thioredoxin chimera containing an ancestral loop | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Gavira, J.A, Ibarra-Molero, B, Gamiz-Arco, G, Risso, V, Sanchez-Ruiz, J.M. | | Deposit date: | 2021-05-28 | | Release date: | 2021-11-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Combining Ancestral Reconstruction with Folding-Landscape Simulations to Engineer Heterologous Protein Expression.
J.Mol.Biol., 433, 2021
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4Y8C
 | | Crystal structure of phosphodiesterase 9 in complex with (S)-C33 | | Descriptor: | 6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Huang, M. | | Deposit date: | 2015-02-16 | | Release date: | 2015-09-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Asymmetry of Phosphodiesterase-9A and a Unique Pocket for Selective Binding of a Potent Enantiomeric Inhibitor.
Mol.Pharmacol., 88, 2015
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4EW3
 | | The structure of human glycinamide ribonucleotide transformylase in complex with 10R-methylthio-DDATHF. | | Descriptor: | N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid, PHOSPHATE ION, SULFATE ION, ... | | Authors: | Connelly, S, DeMartino, K, Boger, D.L, Wilson, I.A. | | Deposit date: | 2012-04-26 | | Release date: | 2013-07-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Biological and Structural Evaluation of 10R- and 10S-Methylthio-DDACTHF Reveals a New Role for Sulfur in Inhibition of Glycinamide Ribonucleotide Transformylase.
Biochemistry, 52, 2013
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4EHR
 | | Crystal structure of Bcl-Xl complex with 4-(5-butyl-3-(hydroxymethyl)-1-phenyl-1h-pyrazol-4-yl)-3-(3,4-dihydro-2(1h)-isoquinolinylcarbonyl)-n-((2-(trimethylsilyl)ethyl)sulfonyl)benzamide | | Descriptor: | 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide, Bcl-2-like protein 1, IMIDAZOLE | | Authors: | Schroeder, G.M, Wei, D, Banfi, P, Cai, Z, Lippy, J, Menichincheri, M, Modugno, M, Naglich, J, Penhallow, B, Perez, H.L, Sack, J, Schmidt, R.J, Tebben, A, Yan, C, Zhang, L, Galvani, A, Lombardo, L.J, Borzilleri, R.M. | | Deposit date: | 2012-04-03 | | Release date: | 2012-06-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Pyrazole and pyrimidine phenylacylsulfonamides as dual Bcl-2/Bcl-xL antagonists.
Bioorg.Med.Chem.Lett., 22, 2012
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1T6D
 | | MIRAS phasing of the Aquifex aeolicus Ppx/GppA phosphatase: crystal structure of the type II variant | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, exopolyphosphatase | | Authors: | Kristensen, O, Laurberg, M, Liljas, A, Kastrup, J.S, Gajhede, M. | | Deposit date: | 2004-05-06 | | Release date: | 2004-08-03 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural characterization of the stringent response related exopolyphosphatase/guanosine pentaphosphate phosphohydrolase protein family
Biochemistry, 43, 2004
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2MR9
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4YRM
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4Y51
 | | Endothiapepsin in complex with fragment 52 | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-1-(4-bromophenyl)ethanone, Endothiapepsin, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.603 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4EEV
 | | Crystal structure of c-Met in complex with LY2801653 | | Descriptor: | Hepatocyte growth factor receptor, N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide | | Authors: | Wang, Y, Stout, S.L. | | Deposit date: | 2012-03-28 | | Release date: | 2013-04-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | LY2801653 is an orally bioavailable multi-kinase inhibitor with potent activity against MET, MST1R, and other oncoproteins, and displays anti-tumor activities in mouse xenograft models.
Invest New Drugs, 31, 2013
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2N1A
 | | Docked structure between SUMO1 and ZZ-domain from CBP | | Descriptor: | CREB-binding protein, Small ubiquitin-related modifier 1, ZINC ION | | Authors: | Diehl, C. | | Deposit date: | 2015-03-26 | | Release date: | 2016-05-04 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structural Analysis of a Complex between Small Ubiquitin-like Modifier 1 (SUMO1) and the ZZ Domain of CREB-binding Protein (CBP/p300) Reveals a New Interaction Surface on SUMO.
J.Biol.Chem., 291, 2016
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9CCZ
 | | Crystal Structure of the K. pneumoniae LpxH / JH-LPH-92 Complex | | Descriptor: | 1-(5-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one, DI(HYDROXYETHYL)ETHER, MANGANESE (II) ION, ... | | Authors: | Cochrane, C.S, Zhou, P. | | Deposit date: | 2024-06-23 | | Release date: | 2025-02-12 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design and Evaluation of Pyridinyl Sulfonyl Piperazine LpxH Inhibitors with Potent Antibiotic Activity Against Enterobacterales.
Jacs Au, 4, 2024
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