1NK5
 
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4TW7
 | | The Fk1 domain of FKBP51 in complex with iFit4 | | Descriptor: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Gaali, S, Kirschner, A, Cuboni, S, Hartmann, J, Kozany, C, Balsevich, G, Namendorf, C, Fernandez-Vizarra, P, Almeida, O.F.X, Ruehter, G, Uhr, M, Schmidt, M.V, Touma, C, Bracher, A, Hausch, F. | | Deposit date: | 2014-06-30 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Selective inhibitors of the FK506-binding protein 51 by induced fit.
Nat.Chem.Biol., 11, 2015
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5RE5
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z33545544 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N~1~-phenylpiperidine-1,4-dicarboxamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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3C9J
 | | The Crystal structure of Transmembrane domain of M2 protein and Amantadine complex | | Descriptor: | (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine, Proton Channel protein M2, transmembrane segment | | Authors: | Stouffer, A.L, Acharya, R, Salom, D. | | Deposit date: | 2008-02-15 | | Release date: | 2008-03-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structural basis for the function and inhibition of an influenza virus proton channel
Nature, 451, 2008
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3C9Q
 | | Crystal structure of the uncharacterized human protein C8orf32 with bound peptide | | Descriptor: | 1,2-ETHANEDIOL, CARBONATE ION, SULFATE ION, ... | | Authors: | Bitto, E, Bingman, C.A, McCoy, J.G, Wesenberg, G.E, Phillips Jr, G.N, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2008-02-18 | | Release date: | 2008-02-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of the uncharacterized human protein C8orf32 with bound peptide.
To be Published
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3KQB
 | | Factor xa in complex with the inhibitor n-(3-fluoro-2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1h- pyrazole-5-carboxamide | | Descriptor: | N-(3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE, SODIUM ION, factor Xa heavy chain, ... | | Authors: | Sheriff, S. | | Deposit date: | 2009-11-17 | | Release date: | 2010-02-23 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Phenyltriazolinones as potent factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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6C18
 | | FGFR1 kinase complex with inhibitor SN37115 | | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION | | Authors: | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | | Deposit date: | 2018-01-04 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
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5VDI
 | | Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607, Glycine, and Ivermectin | | Descriptor: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, GLYCINE, ... | | Authors: | Shaffer, P.L, Huang, X, Chen, H. | | Deposit date: | 2017-04-03 | | Release date: | 2017-05-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal Structures of Human GlyR alpha 3 Bound to Ivermectin.
Structure, 25, 2017
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1ND0
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4K1P
 | | Structure of the NheA component of the Nhe toxin from Bacillus cereus | | Descriptor: | 1,2-ETHANEDIOL, NheA, SULFATE ION | | Authors: | Ganash, M, Phung, D, Artymiuk, P.J. | | Deposit date: | 2013-04-05 | | Release date: | 2013-09-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of the NheA Component of the Nhe Toxin from Bacillus cereus: Implications for Function.
Plos One, 8, 2013
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7JR5
 | | Real Time Reaction Intermediates in Stigmatella Bacteriophytochrome P2 | | Descriptor: | 3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(3~{S})-4-ethyl-3-methyl-2-oxidanylidene-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid, BENZAMIDINE, Photoreceptor-histidine kinase BphP | | Authors: | Schmidt, M. | | Deposit date: | 2020-08-11 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | High-resolution crystal structures of transient intermediates in the phytochrome photocycle.
Structure, 29, 2021
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5RUV
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019015194 | | Descriptor: | 1-(pyridin-2-yl)-1,4-diazepane, Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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2CFA
 | | Structure of viral flavin-dependant thymidylate synthase ThyX | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, THYMIDYLATE SYNTHASE | | Authors: | Graziani, S, Bernauer, J, Skouloubris, S, Graille, M, Zhou, C.-Z, Marchand, C, Decottignies, P, van Tilbeurgh, H, Myllykallio, H, Liebl, U. | | Deposit date: | 2006-02-17 | | Release date: | 2006-05-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Catalytic Mechanism and Structure of Viral Flavin-Dependent Thymidylate Synthase Thyx.
J.Biol.Chem., 281, 2006
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1NK0
 | | ADENINE-GUANINE MISMATCH AT THE POLYMERASE ACTIVE SITE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA POLYMERASE I, DNA PRIMER STRAND, ... | | Authors: | Johnson, S.J, Beese, L.S. | | Deposit date: | 2003-01-02 | | Release date: | 2004-03-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of mismatch replication errors observed in a DNA polymerase.
Cell(Cambridge,Mass.), 116, 2004
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3RVT
 | | Structure of 4C1 Fab in P212121 space group | | Descriptor: | Fab fragment of 4C1 antibody - heavy chain, Fab fragment of 4C1 antibody - light chain | | Authors: | Chruszcz, M, Vailes, L.D, Chapman, M.D, Pomes, A, Minor, W. | | Deposit date: | 2011-05-06 | | Release date: | 2012-01-11 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Molecular determinants for antibody binding on group 1 house dust mite allergens.
J.Biol.Chem., 287, 2012
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5RW7
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z86622311 | | Descriptor: | 3-chloro-N-(1,2-oxazol-3-yl)benzamide, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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7KEL
 | | Dihydrodipicolinate synthase (DHDPS) from C.jejuni, H59K mutant with pyruvate bound in the active site | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-tetrahydrodipicolinate synthase, ACETATE ION, ... | | Authors: | Saran, S, Sanders, D.A.R. | | Deposit date: | 2020-10-11 | | Release date: | 2021-10-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Reversing the roles of a crucial hydrogen-bonding pair: a lysine-insensitive mutant of Campylobacter jejuni dihydrodipicolinate synthase, H59K, binds histidine in its allosteric site
To Be Published
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5RWV
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1103351268 | | Descriptor: | 2-methyl-1-[(oxan-4-yl)amino]propan-2-ol, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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5RXT
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z319545618 | | Descriptor: | 3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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5RY9
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z274575916 | | Descriptor: | 2,4-dimethyl-6-(piperazin-1-yl)pyrimidine, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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5RX6
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z30620520 | | Descriptor: | DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1, cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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4K6I
 | | Crystal structure of human retinoid X receptor alpha-ligand binding domain complex with Targretin and the coactivator peptide GRIP-1 | | Descriptor: | 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Xia, G, Smith, C.D, Muccio, D.D. | | Deposit date: | 2013-04-15 | | Release date: | 2013-11-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Defining the Communication between Agonist and Coactivator Binding in the Retinoid X Receptor alpha Ligand Binding Domain.
J.Biol.Chem., 289, 2014
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3RXT
 | | Crystal structure of Trypsin complexed with (3-methoxyphenyl)methanamin (F04 and F03, cocktail experiment) | | Descriptor: | 1-(3-methoxyphenyl)methanamine, CALCIUM ION, Cationic trypsin, ... | | Authors: | Yamane, J, Yao, M, Zhou, Y, Tanaka, I. | | Deposit date: | 2011-05-10 | | Release date: | 2011-08-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities
J.Appl.Crystallogr., 44, 2011
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5VF2
 | | scFv 2D10 re-refined as a complex with trehalose replacing the original alpha-1,6-mannobiose | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, UNKNOWN ATOM OR ION, ... | | Authors: | Porebski, P.J, Wlodawer, A, Dauter, Z, Minor, W, Stanfield, R, Jaskolski, M, Pozharski, E, Weichenberger, C.X, Rupp, B. | | Deposit date: | 2017-04-06 | | Release date: | 2017-12-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Detect, correct, retract: How to manage incorrect structural models.
FEBS J., 285, 2018
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5VKT
 | | Cinnamyl alcohol dehydrogenases (SbCAD4) from Sorghum bicolor (L.) Moench | | Descriptor: | ACETATE ION, Cinnamyl alcohol dehydrogenases (SbCAD4), D-MALATE, ... | | Authors: | Walker, A.M, Jun, S.Y, Kang, C. | | Deposit date: | 2017-04-22 | | Release date: | 2017-08-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.827 Å) | | Cite: | The Enzyme Activity and Substrate Specificity of Two Major Cinnamyl Alcohol Dehydrogenases in Sorghum (Sorghum bicolor), SbCAD2 and SbCAD4.
Plant Physiol., 174, 2017
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