5WCA
 
 | | Crystal structure of the broadly neutralizing Influenza A antibody VRC 315 27-1C08 Fab. | | Descriptor: | VRC315 27-1C08 Fab Heavy chain, VRC315 27-1C08 Fab Light chain | | Authors: | Joyce, M.G, Andrews, S.F, Mascola, J.R, McDermott, A.B, Kwong, P.D. | | Deposit date: | 2017-06-29 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.369 Å) | | Cite: | Preferential induction of cross-group influenza A hemagglutinin stem-specific memory B cells after H7N9 immunization in humans.
Sci Immunol, 2, 2017
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1PZO
 | | TEM-1 Beta-Lactamase in Complex with a Novel, Core-Disrupting, Allosteric Inhibitor | | Descriptor: | Beta-lactamase TEM, N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE | | Authors: | Horn, J.R, Shoichet, B.K. | | Deposit date: | 2003-07-14 | | Release date: | 2004-03-09 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Allosteric inhibition through core disruption.
J.Mol.Biol., 336, 2004
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5NA0
 | | TTK kinase domain in complex with a PEG-linked pyrimido-indolizine | | Descriptor: | Dual specificity protein kinase TTK, ~{N}-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazol-4-yl]-2-[[2-methoxy-4-[4-(2-methoxyethanoyl)piperazin-1-yl]phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide | | Authors: | Uitdehaag, J, Willemsen-Seegers, N, de Man, J, Buijsman, R.C, Zaman, G.J.R. | | Deposit date: | 2017-02-27 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
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5UMS
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1PZP
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5UMV
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1ONH
 | | GC1 beta-lactamase with a penem inhibitor | | Descriptor: | 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID, GLYCEROL, class C beta-lactamase | | Authors: | Nukaga, M, Nukaga, K, Knox, J.R. | | Deposit date: | 2003-02-27 | | Release date: | 2003-12-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Inhibition of Class A and Class C Beta-Lactamases by Penems: Crystallographic Structures of a Novel 1,4-Thiazepine Intermediate
Biochemistry, 42, 2003
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5UOT
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5WS6
 | | Native XFEL structure of Photosystem II (preflash two-flash dataset | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Suga, M, Shen, J.R. | | Deposit date: | 2016-12-05 | | Release date: | 2017-03-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Light-induced structural changes and the site of O=O bond formation in PSII caught by XFEL.
Nature, 543, 2017
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5WCH
 | | Crystal structure of the catalytic domain of human USP9X | | Descriptor: | Probable ubiquitin carboxyl-terminal hydrolase FAF-X, UNKNOWN ATOM OR ION, ZINC ION | | Authors: | Dong, A, Zhang, Q, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Tong, Y, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-06-30 | | Release date: | 2018-07-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure and activity-based labeling reveal the mechanisms for linkage-specific substrate recognition by deubiquitinase USP9X.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5TBV
 | | Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase complexed with tubercidin | | Descriptor: | '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, DIMETHYL SULFOXIDE, Purine nucleoside phosphorylase, ... | | Authors: | Faheem, M, Torini, J.R, Romanello, L, Brandao-Neto, J, Pereira, H.M. | | Deposit date: | 2016-09-13 | | Release date: | 2017-10-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase
To Be Published
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5WCD
 | | Crystal structure of the broadly neutralizing Influenza A antibody VRC 315 04-1D02 Fab. | | Descriptor: | PHOSPHATE ION, SULFATE ION, VRC315 04-1D02 Fab Heavy chain, ... | | Authors: | Joyce, M.G, Andrews, S.F, Mascola, J.R, McDermott, A.B, Kwong, P.D. | | Deposit date: | 2017-06-29 | | Release date: | 2017-08-23 | | Last modified: | 2018-11-28 | | Method: | X-RAY DIFFRACTION (1.814 Å) | | Cite: | Preferential induction of cross-group influenza A hemagglutinin stem-specific memory B cells after H7N9 immunization in humans.
Sci Immunol, 2, 2017
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5TF8
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dTTP | | Descriptor: | Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION, THYMIDINE-5'-TRIPHOSPHATE | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-24 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.861 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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5TFJ
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dCTP | | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-25 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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5N87
 | | TTK kinase domain in complex with NTRC 0066-0 | | Descriptor: | 2,5,8,11-TETRAOXATRIDECANE, Dual specificity protein kinase TTK, SODIUM ION, ... | | Authors: | Uitdehaag, J, Willemsen-Seegers, N, Sterrenburg, J.G, de Man, J, Buijsman, R.C, Zaman, G.J.R. | | Deposit date: | 2017-02-23 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
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5T7F
 | | PI3Kdelta in complex with the inhibitor GS-643624 | | Descriptor: | 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J.R, Villasenor, A. | | Deposit date: | 2016-09-04 | | Release date: | 2016-12-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd
To Be Published
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5TBU
 | | Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase complexed with Hypoxanthine | | Descriptor: | DIMETHYL SULFOXIDE, HYPOXANTHINE, Purine nucleoside phosphorylase | | Authors: | Faheem, M, Torini, J.R, Romanello, L, Brandao-Neto, J, Pereira, H.M. | | Deposit date: | 2016-09-13 | | Release date: | 2017-10-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The molecular structure of Schistosoma mansoni PNP isoform 2 provides insights into the nucleoside selectivity of PNPs.
PLoS ONE, 13, 2018
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1OS7
 | | Crystal structure of TauD with iron, alpha-ketoglutarate and Taurine bound at pH 7.5 | | Descriptor: | 2-AMINOETHANESULFONIC ACID, 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent taurine dioxygenase, ... | | Authors: | O'Brien, J.R, Schuller, D.J, Yang, V.S, Dillard, B.D, Lanzilotta, W.N. | | Deposit date: | 2003-03-18 | | Release date: | 2003-09-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Substrate-Induced Conformational Changes in Escherichia coli Taurine/alpha-Ketoglutarate Dioxygenase and Insight Into the Oligomeric Structure
Biochemistry, 42, 2003
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5NBJ
 | | DLS Tetragonal - ReHEWL | | Descriptor: | CHLORIDE ION, Lysozyme C, RHENIUM, ... | | Authors: | Brink, A, Helliwell, J.R. | | Deposit date: | 2017-03-02 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.266 Å) | | Cite: | New leads for fragment-based design of rhenium/technetium radiopharmaceutical agents.
IUCrJ, 4, 2017
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5Z01
 | | Native Escherichia coli L,D-carboxypeptidase A (LdcA) | | Descriptor: | MAGNESIUM ION, Murein tetrapeptide carboxypeptidase | | Authors: | Meyer, K, Tame, J.R.H. | | Deposit date: | 2017-12-18 | | Release date: | 2018-04-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The crystal structure and oligomeric form of Escherichia colil,d-carboxypeptidase A.
Biochem. Biophys. Res. Commun., 499, 2018
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6BKE
 | | BTK complex with compound 10 | | Descriptor: | N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L, Wang, G.X. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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7LVT
 | | Structure of full-length GluK1 with L-Glu | | Descriptor: | Isoform Glur5-2 of Glutamate receptor ionotropic, kainate 1 | | Authors: | Meyerson, J.R, Selvakumar, P. | | Deposit date: | 2021-02-26 | | Release date: | 2021-11-03 | | Last modified: | 2021-11-10 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Structural and compositional diversity in the kainate receptor family.
Cell Rep, 37, 2021
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6BIK
 | | BTK complex with compound 7 | | Descriptor: | 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide, GLYCEROL, SULFATE ION, ... | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-02 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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1O2I
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J. | | Deposit date: | 2003-03-06 | | Release date: | 2003-05-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating
Binding of Active Site-Directed Serine Protease Inhibitors
J.Mol.Biol., 329, 2003
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1O2N
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | Descriptor: | 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J. | | Deposit date: | 2003-03-06 | | Release date: | 2003-05-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating
Binding of Active Site-Directed Serine Protease Inhibitors
J.Mol.Biol., 329, 2003
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