6FG8
 
 | | Crystal structure of the BIR3 - SERK1 complex from Arabidopsis thaliana. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, ... | | Authors: | Hothorn, M, Hohmann, U. | | Deposit date: | 2018-01-10 | | Release date: | 2018-01-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | The SERK3 elongated allele defines a role for BIR ectodomains in brassinosteroid signalling.
Nat Plants, 4, 2018
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4NXR
 | | Crystal Structure of T-cell Lymphoma Invasion and Metastasis-1 PDZ Domain Quadruple Mutant (QM) in Complex With Neurexin-1 Peptide | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID), Neurexin-2-beta Peptide, ... | | Authors: | Liu, X, Speckhard, D.C, Shepherd, T.R, Hengel, S.R, Fuentes, E.J. | | Deposit date: | 2013-12-09 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Distinct Roles for Conformational Dynamics in Protein-Ligand Interactions.
Structure, 24, 2016
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2LVW
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4CD7
 | | The structure of GH113 beta-mannanase AaManA from Alicyclobacillus acidocaldarius in complex with ManIFG and beta-1,4-mannobiose | | Descriptor: | 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ENDO-BETA-1,4-MANNANASE, beta-D-mannopyranose, ... | | Authors: | Williams, R.J, Iglesias-Fernandez, J, Stepper, J, Jackson, A, Thompson, A.J, Lowe, E.C, White, J.M, Gilbert, H.J, Rovira, C, Davies, G.J, Williams, S.J. | | Deposit date: | 2013-10-30 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Angew.Chem.Int.Ed.Engl., 53, 2014
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7FJA
 | | KpAckA (PduW) with AMPPNP, ethylene glycol complex structure | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Probable propionate kinase | | Authors: | Wu, W, Zhang, Q, Bartlam, M. | | Deposit date: | 2021-08-03 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | KpAckA (PduW) with AMPPNP, ethylene glycol complex structure
To Be Published
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1BTZ
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2ZL9
 | | 2-Substituted-16-ene-22-thia-1alpha,25-dihydroxy-26,27-dimethyl-19-norvitamin D3 analogs: Synthesis, biological evaluation and crystal structure | | Descriptor: | (1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol, Coactivator peptide DRIP, Vitamin D3 receptor | | Authors: | Shimizu, M, Miyamoto, Y, Nakabayashi, M, Masuno, H, Ikura, T, Ito, N. | | Deposit date: | 2008-04-04 | | Release date: | 2008-06-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 2-Substituted-16-ene-22-thia-1alpha,25-dihydroxy-26,27-dimethyl-19-norvitamin D3 analogs: Synthesis, biological evaluation, and crystal structure
Bioorg.Med.Chem., 16, 2008
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4IDO
 | | human atlastin-1 1-446, C-his6, GDPAlF4- | | Descriptor: | Atlastin-1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Byrnes, L.J, Singh, A, Szeto, K, Benvin, N.M, O'Donnell, J.P, Zipfel, W.R, Sondermann, H. | | Deposit date: | 2012-12-12 | | Release date: | 2013-01-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.091 Å) | | Cite: | Structural basis for conformational switching and GTP loading of the large G protein atlastin.
Embo J., 32, 2013
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3P76
 | | X-ray crystal structure of Aquifex aeolicus LpxC complexed SCH1379777 | | Descriptor: | IMIDAZOLE, N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-(phenylethynyl)phenyl]piperidine-1-carboxamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | | Authors: | Orth, P. | | Deposit date: | 2010-10-12 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Design and synthesis of potent Gram-negative specific LpxC inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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2Q14
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7JWZ
 | | IPI-549 bound to the PI3Kg catalytic subunit p110 gamma | | Descriptor: | 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Burke, J.E, Rathinaswamy, M.K, Harris, N.J. | | Deposit date: | 2020-08-26 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Disease related mutations in PI3K gamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
Elife, 10, 2021
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2BJI
 | | High Resolution Structure of myo-Inositol Monophosphatase, The Target of Lithium Therapy | | Descriptor: | INOSITOL-1(OR 4)-MONOPHOSPHATASE, MAGNESIUM ION | | Authors: | Gill, R, Mohammed, F, Badyal, R, Coates, L, Erskine, P, Thompson, D, Cooper, J, Gore, M, Wood, S. | | Deposit date: | 2005-02-03 | | Release date: | 2005-02-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | High-resolution structure of myo-inositol monophosphatase, the putative target of lithium therapy.
Acta Crystallogr. D Biol. Crystallogr., 61, 2005
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7FTY
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-phenylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one:2,2,2-trifluoroacetic acid | | Descriptor: | (8R)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G. | | Deposit date: | 2023-02-08 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
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3ZOG
 | | Crystal structure of FMN-binding protein (NP_142786.1) from Pyrococcus horikoshii with bound 1-Cyclohex-2-enone | | Descriptor: | FLAVIN MONONUCLEOTIDE, FMN-BINDING PROTEIN, cyclohex-2-en-1-one | | Authors: | Pavkov-Keller, T, Steinkellner, G, Gruber, C.C, Steiner, K, Winkler, C, Schwamberger, O, Schwab, H, Faber, K, Gruber, K. | | Deposit date: | 2013-02-21 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification of Promiscuous Ene-Reductase Activity by Mining Structural Databases Using Active Site Constellations.
Nat.Commun., 5, 2014
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7FUE
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | | Descriptor: | (8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G. | | Deposit date: | 2023-02-08 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.169 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
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1Q91
 | | Crystal structure of human mitochondrial deoxyribonucleotidase in complex with the inhibitor DPB-T | | Descriptor: | (S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D-THREO-PENTOFURANOSYL]THYMINE, 5(3)-deoxyribonucleotidase, MAGNESIUM ION, ... | | Authors: | Rinaldo-Matthis, A, Rampazzo, C, Balzarini, J, Reichard, P, Bianchi, V, Nordlund, P. | | Deposit date: | 2003-08-22 | | Release date: | 2004-04-20 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structures of the mitochondrial deoxyribonucleotidase in complex with two specific inhibitors
Mol.Pharmacol., 65, 2004
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3A2I
 | | Crystal structure of the human vitamin D receptor (H305F) ligand binding domain complexed with TEI-9647 | | Descriptor: | (1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one, Vitamin D3 receptor | | Authors: | Kakuda, S, Takimoto-Kamimura, M. | | Deposit date: | 2009-05-20 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.27 Å) | | Cite: | Structural basis of the histidine-mediated vitamin D receptor agonistic and antagonistic mechanisms of (23S)-25-dehydro-1alpha-hydroxyvitamin D(3)-26,23-lactone
Acta Crystallogr.,Sect.D, 66, 2010
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2R2N
 | | The crystal structure of human kynurenine aminotransferase II in complex with kynurenine | | Descriptor: | (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, GLYCEROL, ... | | Authors: | Han, Q, Robinson, H, Li, J. | | Deposit date: | 2007-08-27 | | Release date: | 2007-12-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of human kynurenine aminotransferase II.
J.Biol.Chem., 283, 2008
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2Y4V
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2XWE
 | | X-RAY STRUCTURE OF ACID-BETA-GLUCOSIDASE WITH 5N,6S-(N'-(N-OCTYL)IMINO)-6-THIONOJIRIMYCIN IN THE ACTIVE SITE | | Descriptor: | (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol, GLUCOSYLCERAMIDASE, PHOSPHATE ION, ... | | Authors: | Brumshtein, B, Aguilar-Moncayo, M, Benito, J.M, Ortiz Mellet, C, Garcia Fernandez, J.M, Silman, I, Shaaltiel, Y, Sussman, J.L, Futerman, A.H. | | Deposit date: | 2010-11-02 | | Release date: | 2011-09-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Cyclodextrin-Mediated Crystallization of Acid Beta-Glucosidase in Complex with Amphiphilic Bicyclic Nojirimycin Analogues.
Org.Biomol.Chem., 9, 2011
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2C4G
 | | STRUCTURE OF CDK2-CYCLIN A WITH PHA-533514 | | Descriptor: | (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C]PYRAZOL-5-IUM, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | | Authors: | Cameron, A, Fogliatto, G, Pevarello, P, Fancelli, D, Vulpetti, A, Amici, R, Villa, M, Pittala, V, Ciomei, M, Mercurio, C, Bischoff, J.R, Roletto, F, Varasi, M, Brasca, M.G. | | Deposit date: | 2005-10-19 | | Release date: | 2005-11-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 3-Amino-1,4,5,6-Tetrahydropyrrolo[3,4-C]Pyrazoles: A New Class of Cdk2 Inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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5SOT
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000292637864 - (R) and (S) isomers | | Descriptor: | Non-structural protein 3, {1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol, {1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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1DFC
 | | CRYSTAL STRUCTURE OF HUMAN FASCIN, AN ACTIN-CROSSLINKING PROTEIN | | Descriptor: | FASCIN | | Authors: | Fedorov, A.A, Fedorov, E.V, Ono, S, Matsumura, F, Almo, S.C, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 1999-11-18 | | Release date: | 2000-11-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure, evolutionary conservation, and conformational dynamics of Homo sapiens fascin-1, an F-actin crosslinking protein.
J.Mol.Biol., 400, 2010
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3P10
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4FTN
 | | Crystal Structure of the CHK1 | | Descriptor: | 4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroindeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol, GLYCEROL, ISOPROPYL ALCOHOL, ... | | Authors: | Kang, Y.N, Stuckey, J.A, Chang, P, Russell, A.J. | | Deposit date: | 2012-06-27 | | Release date: | 2012-08-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Crystal Structure of the CHK1
To be Published
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