9GGW
 
 | | Human KRas4A (GDP) in complex with compound 16 | | Descriptor: | 1,2-ETHANEDIOL, 11-(4-aminocyclohexyl)-16-chloro-1,15-dihydroxy-10,10-dioxo-10lambda6-thia-2,11lambda6-diaza-1lambda6,15lambda6-diphospha-3-phosphoniapentacyclo[7.5.1.01,15.03,15.013,15]hexadecan-12-one, GTPase KRas, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2024-08-14 | | Release date: | 2025-04-16 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 68, 2025
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3V3Y
 | | Photosynthetic Reaction Center From Rhodobacter Sphaeroides strain RV | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, ... | | Authors: | Gabdulkhakov, A.G, Fufina, T.Y, Vasilieva, L.G, Shuvalov, V.A. | | Deposit date: | 2011-12-14 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The site-directed mutation I(L177)H in Rhodobacter sphaeroides reaction center affects coordination of P(A) and B(B) bacteriochlorophylls.
Biochim.Biophys.Acta, 1817, 2012
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6SPP
 | | Structure of the Escherichia coli methionyl-tRNA synthetase variant VI298 | | Descriptor: | CITRIC ACID, GLYCEROL, Methionine--tRNA ligase, ... | | Authors: | Nigro, G, Schmitt, E, Mechulam, Y. | | Deposit date: | 2019-09-02 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Use of beta3-methionine as an amino acid substrate of Escherichia coli methionyl-tRNA synthetase.
J.Struct.Biol., 209, 2020
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6SO1
 | | Fragment N13569a in complex with MAP kinase p38-alpha | | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-28 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6SR1
 | | X-ray pump X-ray probe on lysozyme.Gd nanocrystals: 35 fs time delay | | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | | Authors: | Kloos, M, Gorel, A, Nass, K. | | Deposit date: | 2019-09-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural dynamics in proteins induced by and probed with X-ray free-electron laser pulses.
Nat Commun, 11, 2020
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1MQ6
 | | Crystal Structure of 3-chloro-N-[4-chloro-2-[[(5-chloro-2-pyridinyl)amino]carbonyl]-6-methoxyphenyl]-4-[[(4,5-dihydro-2-oxazolyl)methylamino]methyl]-2-thiophenecarboxamide Complexed with Human Factor Xa | | Descriptor: | 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CARBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)METHYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE, CALCIUM ION, COAGULATION FACTOR X HEAVY CHAIN, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2002-09-13 | | Release date: | 2003-01-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of Two Potent Nonamidine Inhibitors Bound to Factor Xa
Biochemistry, 41, 2002
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6SOT
 | | Fragment N11290a in complex with MAP kinase p38-alpha | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-29 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6CPA
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3E9Q
 | | Crystal Structure of the Short Chain Dehydrogenase from Shigella flexneri | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, SULFATE ION, ... | | Authors: | Kim, Y, Xu, X, Cui, H, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2008-08-23 | | Release date: | 2008-09-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of the Short Chain Dehydrogenase from Shigella flexneri
To be Published
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3M9K
 | | Crystal structure of human thioredoxin C69/73S double-mutant, oxidized form | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, SULFATE ION, Thioredoxin | | Authors: | Weichsel, A, Montfort, W.R. | | Deposit date: | 2010-03-22 | | Release date: | 2010-08-11 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of human thioredoxin revealing an unraveled helix and exposed S-nitrosation site.
Protein Sci., 19, 2010
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5M0E
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | Descriptor: | 7alpha-hydroxycholesterol, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | Deposit date: | 2016-10-04 | | Release date: | 2017-08-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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6D6D
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3V3E
 | | Crystal Structure of the Human Nur77 Ligand-binding Domain | | Descriptor: | GLYCEROL, Nuclear receptor subfamily 4 group A member 1 | | Authors: | Zhang, Q, Shi, C, Yang, K, Chen, Y, Zhan, Y, Wu, Q, Lin, T. | | Deposit date: | 2011-12-13 | | Release date: | 2012-09-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Nat.Chem.Biol., 8, 2012
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6D6O
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2OSH
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6SW6
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1MMP
 | | MATRILYSIN COMPLEXED WITH CARBOXYLATE INHIBITOR | | Descriptor: | 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID, CALCIUM ION, GELATINASE A, ... | | Authors: | Browner, M.F, Smith, W.W, Castelhano, A.L. | | Deposit date: | 1995-03-22 | | Release date: | 1996-04-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Matrilysin-inhibitor complexes: common themes among metalloproteases.
Biochemistry, 34, 1995
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6SXU
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4MV2
 | | Crystal structure of plu4264 protein from Photorhabdus luminescens | | Descriptor: | NICKEL (II) ION, SODIUM ION, plu4264 | | Authors: | Michalska, K, Li, H, Jedrzejczak, R, Babnigg, G, Bingman, C.A, Yennamalli, R, Weerth, S, Thomas, M.G, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2013-09-23 | | Release date: | 2013-10-02 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.349 Å) | | Cite: | Structure of a cupin protein Plu4264 from Photorhabdus luminescens subsp. laumondii TTO1 at 1.35 angstrom resolution.
Proteins, 83, 2015
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2OU8
 | | Structure of Spin-labeled T4 Lysozyme Mutant T115R1 at Room Temperature | | Descriptor: | BETA-MERCAPTOETHANOL, Lysozyme, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | | Authors: | Guo, Z, Cascio, D, Hideg, K, Hubbell, W.L. | | Deposit date: | 2007-02-09 | | Release date: | 2007-06-12 | | Last modified: | 2023-08-30 | | Method: | EPR (1.8 Å), X-RAY DIFFRACTION | | Cite: | Structural determinants of nitroxide motion in spin-labeled proteins: Tertiary contact and solvent-inaccessible sites in helix G of T4 lysozyme.
Protein Sci., 16, 2007
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6DB8
 | | Structural basis for promiscuous binding and activation of fluorogenic dyes by DIR2s RNA aptamer | | Descriptor: | 2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium, Fab-Heavy chain, Fab-Light chain, ... | | Authors: | Shao, Y, Shelke, S.A, Laski, A, Piccirilli, J.A. | | Deposit date: | 2018-05-02 | | Release date: | 2018-11-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.86541343 Å) | | Cite: | Structural basis for activation of fluorogenic dyes by an RNA aptamer lacking a G-quadruplex motif.
Nat Commun, 9, 2018
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3MGH
 | | Binary complex of a DNA polymerase lambda loop mutant | | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*AP*C)-3'), DNA (5'-D(*CP*GP*GP*CP*AP*GP*TP*AP*CP*TP*G)-3'), DNA (5'-D(P*GP*CP*CP*G)-3'), ... | | Authors: | Garcia-Diaz, M, Bebenek, K, Zhou, R.Z, Povirk, L.F, Kunkel, T. | | Deposit date: | 2010-04-06 | | Release date: | 2010-05-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Loop 1 modulates the fidelity of DNA polymerase lambda
Nucleic Acids Res., 38, 2010
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3E7C
 | | Glucocorticoid Receptor LBD bound to GSK866 | | Descriptor: | 5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide, GLYCEROL, Glucocorticoid receptor, ... | | Authors: | Madauss, K.P, Williams, S.P, Mclay, I, Stewart, E.L, Bledsoe, R.K. | | Deposit date: | 2008-08-18 | | Release date: | 2008-11-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The first X-ray crystal structure of the glucocorticoid receptor bound to a non-steroidal agonist.
Bioorg.Med.Chem.Lett., 18, 2008
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3UNQ
 | | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, BENZAMIDINE, CALCIUM ION, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2011-11-16 | | Release date: | 2012-11-21 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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6D6B
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