5NUN
 
 | | Engineered beta-lactoglobulin: variant F105L-L39A-M107F in complex with chlorpromazine (LG-LAF-CLP) | | Descriptor: | 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine, Beta-lactoglobulin | | Authors: | Loch, J.I, Bonarek, P, Towrzydlo, M, Lazinskia, I, Szydlowska, J, Lewinski, K. | | Deposit date: | 2017-04-30 | | Release date: | 2018-04-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The engineered beta-lactoglobulin with complementarity to the chlorpromazine chiral conformers.
Int. J. Biol. Macromol., 114, 2018
|
|
5NUU
 | | Torpedo californica acetylcholinesterase in complex with a chlorotacrine-tryptophan hybrid inhibitor | | Descriptor: | (2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide, Acetylcholinesterase, alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Caliandro, R, Pesaresi, A, Lamba, D. | | Deposit date: | 2017-05-02 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Novel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease.
Eur.J.Med.Chem., 168, 2019
|
|
5O38
 | | Human Brd2(BD2) mutant in free form | | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol, Bromodomain-containing protein 2, ... | | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | | Deposit date: | 2017-05-23 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
|
|
5O3C
 | | Human Brd2(BD2) mutant in complex with 9-Me | | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | | Deposit date: | 2017-05-23 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
|
|
5O3I
 | | Human Brd2(BD2) mutant in complex with AL-tBu | | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | | Deposit date: | 2017-05-23 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
|
|
5O3X
 | | Structural characterization of the fast and promiscuous macrocyclase from plant - apo PCY1 | | Descriptor: | CACODYLATE ION, Peptide cyclase 1 | | Authors: | Ludewig, H, Czekster, C.M, Bent, A.F, Naismith, J.H. | | Deposit date: | 2017-05-25 | | Release date: | 2018-02-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Characterization of the Fast and Promiscuous Macrocyclase from Plant PCY1 Enables the Use of Simple Substrates.
ACS Chem. Biol., 13, 2018
|
|
5NZ1
 | |
5O08
 | | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with Dephospho-coenzyme A | | Descriptor: | 1,2-ETHANEDIOL, DEPHOSPHO COENZYME A, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.552 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
|
|
5O0D
 | | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-Phenoxymandelic acid (Fragment 4) | | Descriptor: | (2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.539 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
|
|
5O56
 | | Glycogen Phosphorylase b in complex with 29b | | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol, Glycogen phosphorylase, muscle form, ... | | Authors: | Solovou, T.G.A, Kyriakis, E, Stravodimos, G.A, Kantsadi, A.L, Chatzileontiadou, D.S, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2017-05-31 | | Release date: | 2017-09-27 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Nanomolar Inhibitors of Glycogen Phosphorylase Based on beta-d-Glucosaminyl Heterocycles: A Combined Synthetic, Enzyme Kinetic, and Protein Crystallography Study.
J. Med. Chem., 60, 2017
|
|
5O0S
 | | Crystal structure of txGH116 (beta-glucosidase from Thermoanaerobacterium xylolyticum) in complex with unreacted beta Cyclophellitol Cyclosulfate probe ME711 | | Descriptor: | (3~{a}~{S},4~{R},5~{S},6~{R},7~{R},7~{a}~{R})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Wu, L, Offen, W.A, Breen, I.Z, Davies, G.J. | | Deposit date: | 2017-05-16 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | 1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor.
ACS Cent Sci, 3, 2017
|
|
5O5R
 | | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a urea based inhibitor PSMA 1023 | | Descriptor: | (2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{R})-2-[[(2~{R})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Motlova, L, Novakova, Z, Barinka, C. | | Deposit date: | 2017-06-02 | | Release date: | 2018-06-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a urea based inhibitor PSMA 1023
To Be Published
|
|
5NX2
 | | Crystal structure of thermostabilised full-length GLP-1R in complex with a truncated peptide agonist at 3.7 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glucagon-like peptide 1 receptor, ... | | Authors: | Rappas, M, Jazayeri, A, Brown, A.J.H, Kean, J, Errey, J.C, Robertson, N, Fiez-Vandal, C, Andrews, S.P, Congreve, M, Bortolato, A, Mason, J.S, Baig, A.H, Teobald, I, Dore, A.S, Weir, M, Cooke, R.M, Marshall, F.H. | | Deposit date: | 2017-05-09 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Crystal structure of the GLP-1 receptor bound to a peptide agonist.
Nature, 546, 2017
|
|
5O2U
 | | Llama VHH in complex with p24 | | Descriptor: | Capsid protein p24, VHH 59H10 | | Authors: | Caillat, C, Verrips, T, Weissenhorn, W. | | Deposit date: | 2017-05-22 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Unravelling the Molecular Basis of High Affinity Nanobodies against HIV p24: In Vitro Functional, Structural, and in Silico Insights.
ACS Infect Dis, 3, 2017
|
|
5O35
 | | Structure of complement proteins complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Complement C3, Complement factor H,Complement factor H | | Authors: | Xue, X, Wu, J, Forneris, F, Gros, P. | | Deposit date: | 2017-05-23 | | Release date: | 2017-06-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (4.2 Å) | | Cite: | Regulator-dependent mechanisms of C3b processing by factor I allow differentiation of immune responses.
Nat. Struct. Mol. Biol., 24, 2017
|
|
5OBZ
 | | low resolution structure of the p34ct/p44ct minimal complex | | Descriptor: | Putative transcription factor, ZINC ION | | Authors: | Schoenwetter, E, Koelmel, W, Schmitt, D.R, Kuper, J, Kisker, C. | | Deposit date: | 2017-06-29 | | Release date: | 2017-10-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | The intricate network between the p34 and p44 subunits is central to the activity of the transcription/DNA repair factor TFIIH.
Nucleic Acids Res., 45, 2017
|
|
5O40
 | | SOD1 bound to Ebselen | | Descriptor: | N-phenyl-2-selanylbenzamide, SULFATE ION, Superoxide dismutase [Cu-Zn], ... | | Authors: | Capper, M.J, Wright, G.S.A, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2017-05-25 | | Release date: | 2018-06-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The cysteine-reactive small molecule ebselen facilitates effective SOD1 maturation.
Nat Commun, 9, 2018
|
|
5OCC
 | |
5O44
 | | Crystal structure of unbranched mixed tri-Ubiquitin chain containing K48 and K63 linkages. | | Descriptor: | MAGNESIUM ION, Polyubiquitin-B, SULFATE ION, ... | | Authors: | Padala, P, Isupov, M.N, Wiener, R. | | Deposit date: | 2017-05-26 | | Release date: | 2017-11-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | The Crystal Structure and Conformations of an Unbranched Mixed Tri-Ubiquitin Chain Containing K48 and K63 Linkages.
J. Mol. Biol., 429, 2017
|
|
5O47
 | |
5O5T
 | | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a urea based inhibitor PSMA 1007 | | Descriptor: | (2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{S})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Barinka, C, Novakova, Z, Motlova, L. | | Deposit date: | 2017-06-02 | | Release date: | 2018-06-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a urea based inhibitor PSMA 1007
To Be Published
|
|
5O6D
 | | Structure of ScPif1 in complex with polydT and ATPgS | | Descriptor: | ATP-dependent DNA helicase PIF1, DNA (5'-D(P*TP*TP*TP*TP*TP*T)-3'), MAGNESIUM ION, ... | | Authors: | Lu, K.Y, Chen, W.F, Rety, S, Liu, N.N, Xu, X.G. | | Deposit date: | 2017-06-06 | | Release date: | 2017-12-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.283 Å) | | Cite: | Insights into the structural and mechanistic basis of multifunctional S. cerevisiae Pif1p helicase.
Nucleic Acids Res., 46, 2018
|
|
5O2S
 | | Human KRAS in complex with darpin K27 | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Debreczeni, J.E, Guillard, S, Kolasinska-Zwierz, P, Breed, J, Zhang, J, Bery, N, Marwood, R, Tart, J, Stocki, P, Mistry, B, Phillips, C, Rabbitts, T, Jackson, R, Minter, R. | | Deposit date: | 2017-05-22 | | Release date: | 2017-07-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Structural and functional characterization of a DARPin which inhibits Ras nucleotide exchange.
Nat Commun, 8, 2017
|
|
5O36
 | | Japanese encephalitis virus non-structural protein 1' C-terminal domain | | Descriptor: | Japanese encephalitis virus non-structural protein 1' (NS1'),Japanese encephalitis virus non-structural protein 1' (NS1'), N-PROPANOL, SULFATE ION | | Authors: | Thanalai, P, Wright, G.S.A, Antonyuk, S.V. | | Deposit date: | 2017-05-23 | | Release date: | 2018-01-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Study of the C-Terminal Domain of Nonstructural Protein 1 from Japanese Encephalitis Virus.
J. Virol., 92, 2018
|
|
5O6Y
 | | Crystal structure of the Bc1960 peptidoglycan N-acetylglucosamine deacetylase in complex with 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide, ... | | Authors: | Fadouloglou, V.E, Kotsifaki, D, Kokkinidis, M. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.498 Å) | | Cite: | Crystal structure of the Bc1960 peptidoglycan N-acetylglucosamine deacetylase in complex with 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide
To Be Published
|
|
