5PEH
 
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 110) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-03 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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3D3R
 | | Crystal structure of the hydrogenase assembly chaperone HypC/HupF family protein from Shewanella oneidensis MR-1 | | Descriptor: | Hydrogenase assembly chaperone hypC/hupF | | Authors: | Kim, Y, Skarina, T, Onopriyenko, O, Edwards, A.M, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2008-05-12 | | Release date: | 2008-05-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of the Hydrogenase Assembly Chaperone HypC/HupF Family Protein from Shewanella oneidensis MR-1.
To be Published
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4Y29
 | | Identification of a novel PPARg ligand that regulates metabolism | | Descriptor: | 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, Peptide from Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Wang, R, Li, Y. | | Deposit date: | 2015-02-09 | | Release date: | 2015-09-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Selective targeting of PPAR gamma by the natural product chelerythrine with a unique binding mode and improved antidiabetic potency.
Sci Rep, 5, 2015
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4I1C
 | | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | | Descriptor: | BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION | | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | | Deposit date: | 2012-11-20 | | Release date: | 2013-03-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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5PBT
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 14) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-03 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5PCA
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 31) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-03 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5PCK
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 41) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-03 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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6K0T
 | | Crystal Structure of PPARgamma Ligand Binding Domain in complex with dibenzooxepine derivative compound-17 | | Descriptor: | 3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one, Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha | | Authors: | Suzuki, M, Yamamoto, K, Takahashi, Y, Saito, J. | | Deposit date: | 2019-05-07 | | Release date: | 2019-10-30 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Development of a novel class of peroxisome proliferator-activated receptor (PPAR) gamma ligands as an anticancer agent with a unique binding mode based on a non-thiazolidinedione scaffold.
Bioorg.Med.Chem., 27, 2019
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5PCX
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 54) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-03 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5SGX
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N4(c1nn(c(n1)CCc3nn2c(ncc(C)c2n3)C)C)CCC[C@@H]4C(F)(F)F, micromolar IC50=0.027384 | | Descriptor: | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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7CI0
 | | Microbial Hormone-sensitive lipase E53 mutant S162A | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Yang, X, Li, Z, Xu, X, Li, J. | | Deposit date: | 2020-07-06 | | Release date: | 2021-07-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanism and Structural Insights Into a Novel Esterase, E53, Isolated From Erythrobacter longus .
Front Microbiol, 12, 2021
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1GHV
 | | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | | Descriptor: | 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, ACETYL HIRUDIN, SODIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Luong, C, Rice, M, Mackman, R.L, Sprengeler, P.A, Spencer, J, Hatayte, J, Janc, J, Link, J, Litvak, J, Rai, R, Rice, K, Sideris, S, Verner, E, Young, W. | | Deposit date: | 2001-01-22 | | Release date: | 2002-01-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
J.Mol.Biol., 307, 2001
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5PDE
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 70) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-03 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5PDU
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 87) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-03 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5PE8
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 101) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-03 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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7CJX
 | | UDP-glucuronosyltransferase 2B15 C-terminal domain-L446S | | Descriptor: | L(+)-TARTARIC ACID, UDP-glucuronosyltransferase 2B15 | | Authors: | Wang, C.Y, Zhang, L. | | Deposit date: | 2020-07-14 | | Release date: | 2021-07-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.986414 Å) | | Cite: | Structure of UDP-glucuronosyltransferase 2B15 C-terminal domain L446S at 1.99 Angstroms resolution
To Be Published
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3ZFV
 | | Crystal structure of an archaeal CRISPR-associated Cas6 nuclease | | Descriptor: | CRISPR-ASSOCIATED ENDORIBONUCLEASE CAS6 1, GLYCEROL | | Authors: | Reeks, J, Liu, H, White, M.F, Naismith, J.H. | | Deposit date: | 2012-12-12 | | Release date: | 2013-04-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of a Dimeric Crenarchaeal Cas6 Enzyme with an Atypical Active Site for Crispr RNA Processing
Biochem.J., 452, 2013
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4E2T
 | | Crystal Structures of RadA intein from Pyrococcus horikoshii | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, Pho radA intein | | Authors: | Oeemig, J.S, Zhou, D, Kajander, T, Wlodawer, A, Iwai, H. | | Deposit date: | 2012-03-09 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | NMR and Crystal Structures of the Pyrococcus horikoshii RadA Intein Guide a Strategy for Engineering a Highly Efficient and Promiscuous Intein.
J.Mol.Biol., 421, 2012
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5PEK
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 113) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-03 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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1K0Y
 | | X-ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites | | Descriptor: | 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-ACETYLAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-METHYL-PROPIONIC ACID, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Safo, M.K, Boyiri, T, Burnett, J.C, Danso-Danquah, R, Moure, C.M, Joshi, G.S, Abraham, D.J. | | Deposit date: | 2001-09-21 | | Release date: | 2001-10-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | X-ray crystallographic analyses of symmetrical allosteric effectors of hemoglobin: compounds designed to link primary and secondary binding sites.
Acta Crystallogr.,Sect.D, 58, 2002
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1T7K
 | | Crystal Structure of HIV Protease complexed with Arylsulfonamide azacyclic urea | | Descriptor: | 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE, Pol polyprotein [Contains: Protease (Retropepsin)] | | Authors: | Huang, P.P, Randolph, J.T, Klein, L.L, Vasavanonda, S, Dekhtyar, T, Stoll, V.S, Kempf, D.J. | | Deposit date: | 2004-05-10 | | Release date: | 2004-10-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and Antiviral Activity of P1' Arylsulfonamide Azacyclic Urea HIV Protease Inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
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1JLD
 | | Potent hiv protease inhibitors containing a novel (hydroxyethyl)amide isostere | | Descriptor: | (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide, Pol polyprotein | | Authors: | Tong, L. | | Deposit date: | 1997-05-31 | | Release date: | 1997-12-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Potent HIV protease inhibitors containing a novel (hydroxyethyl)amide isostere.
J.Med.Chem., 40, 1997
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4HXR
 | | Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]THIOPHENE-2-SULFONAMIDE inhibitor | | Descriptor: | Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide | | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | | Deposit date: | 2012-11-12 | | Release date: | 2013-04-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
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5SFD
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(nc(nc1CCc2nn3c(n2)c(ncc3C)C)N4CCCCC4)C, micromolar IC50=0.03165 | | Descriptor: | (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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6K41
 | | cryo-EM structure of alpha2BAR-GoA complex | | Descriptor: | 4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole, Alpha-2A adrenergic receptor,Endolysin,Alpha-2B adrenergic receptor,Alpha-2B adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Yuan, D, Liu, Z, Wang, H.W, Kobilka, B.K. | | Deposit date: | 2019-05-23 | | Release date: | 2020-04-15 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Activation of the alpha2Badrenoceptor by the sedative sympatholytic dexmedetomidine.
Nat.Chem.Biol., 16, 2020
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