6S40
 
 | | Fragment AZ-001 binding at the p53pT387/14-3-3 sigma interface and additional sites | | Descriptor: | 14-3-3 protein sigma, 4-chloranyl-1-benzothiophene-2-carboximidamide, CALCIUM ION, ... | | Authors: | Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | | Deposit date: | 2019-06-26 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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6RJQ
 | | Fragment AZ-006 binding at the TAZpS89/14-3-3 sigma interface | | Descriptor: | 14-3-3 protein sigma, 4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide, TAZpS89 | | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Castaldi, P, Ottmann, C, Patel, J. | | Deposit date: | 2019-04-29 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.885 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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6RM5
 | | Fragment AZ-016 binding at the p53pT387/14-3-3 sigma interface | | Descriptor: | 14-3-3 protein sigma, 7-(6-azanyl-5-methyl-pyridin-2-yl)-1-benzothiophene-2-carboximidamide, CHLORIDE ION, ... | | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C. | | Deposit date: | 2019-05-05 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.884 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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6RWH
 | | Fragment AZ-007 binding at a primary and secondary binding site of the the p53pT387/14-3-3 sigma complex | | Descriptor: | 14-3-3 protein sigma, 5-(1~{H}-imidazol-5-yl)-4-phenyl-thiophene-2-carboximidamide, CALCIUM ION, ... | | Authors: | Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | | Deposit date: | 2019-06-05 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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8TJR
 | | CRYO-EM STRUCTURE OF HIV-1 BG505DS-SOSIP.664 ENV TRIMER BOUND TO HERH-c.01 FAB | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody HERH-a.01 Heavy Chain, ... | | Authors: | Morano, N.C, Hoyt, F, Hansen, B, Fischer, E, Shapiro, L. | | Deposit date: | 2023-07-24 | | Release date: | 2024-07-31 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | CRYO-EM STRUCTURE OF HIV-1 BG505DS-SOSIP.664 ENV TRIMER BOUND TO HERH-c.01 FAB
To Be Published
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4O5R
 | | Crystal structure of Alkylhydroperoxide Reductase subunit C from E. coli | | Descriptor: | AhpC component, subunit of alkylhydroperoxide reductase | | Authors: | Dip, P.V, Kamariah, N, Manimekalai, M.S.S, Gruber, G, Eisenhaber, F, Eisenhaber, B. | | Deposit date: | 2013-12-20 | | Release date: | 2014-11-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.33 Å) | | Cite: | Structure, mechanism and ensemble formation of the alkylhydroperoxide reductase subunits AhpC and AhpF from Escherichia coli
Acta Crystallogr.,Sect.D, 70, 2014
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5B8B
 | | Crystal structure of reduced chimeric E.coli AhpC1-186-YFSKHN | | Descriptor: | Alkyl hydroperoxide reductase subunit C,Peroxiredoxin-2, SULFATE ION | | Authors: | Kamariah, N, Sek, M.F, Eisenhaber, B, Eisenhaber, F, Gruber, G. | | Deposit date: | 2016-06-14 | | Release date: | 2017-02-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Transition steps in peroxide reduction and a molecular switch for peroxide robustness of prokaryotic peroxiredoxins.
Sci Rep, 6, 2016
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5B8A
 | | Crystal structure of oxidized chimeric EcAhpC1-186-YFSKHN | | Descriptor: | Alkyl hydroperoxide reductase subunit C,Peroxiredoxin-2, GLYCEROL, SULFATE ION | | Authors: | Kamariah, N, Sek, M.F, Eisenhaber, B, Eisenhaber, F, Gruber, G. | | Deposit date: | 2016-06-14 | | Release date: | 2017-02-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Transition steps in peroxide reduction and a molecular switch for peroxide robustness of prokaryotic peroxiredoxins.
Sci Rep, 6, 2016
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4QL7
 | | Crystal structure of C-terminus truncated Alkylhydroperoxide Reductase subunit C (AhpC1-172) from E. coli | | Descriptor: | Alkylhydroperoxide Reductase subunit C | | Authors: | Kamariah, N, Gruber, G, Eisenhaber, F, Eisenhaber, B. | | Deposit date: | 2014-06-11 | | Release date: | 2014-09-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.75 Å) | | Cite: | Key roles of the Escherichia coli AhpC C-terminus in assembly and catalysis of alkylhydroperoxide reductase, an enzyme essential for the alleviation of oxidative stress.
Biochim.Biophys.Acta, 1837, 2014
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3B8E
 | | Crystal structure of the sodium-potassium pump | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, MAGNESIUM ION, Na+/K+ ATPase gamma subunit transcript variant a, ... | | Authors: | Morth, J.P, Pedersen, P.B, Toustrup-Jensen, M.S, Soerensen, T.L.M, Petersen, J, Andersen, J.P, Vilsen, B, Nissen, P. | | Deposit date: | 2007-11-01 | | Release date: | 2007-12-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Crystal structure of the sodium-potassium pump.
Nature, 450, 2007
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4J0N
 | | Crystal structure of a manganese dependent isatin hydrolase | | Descriptor: | CALCIUM ION, Isatin hydrolase B, MANGANESE (II) ION, ... | | Authors: | Bjerregaard-Andersen, K, Sommer, T, Jensen, J.K, Jochimsen, B, Etzerodt, M, Morth, J.P. | | Deposit date: | 2013-01-31 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A proton wire and water channel revealed in the crystal structure of isatin hydrolase.
J.Biol.Chem., 289, 2014
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3U87
 | | Structure of a chimeric construct of human CK2alpha and human CK2alpha' in complex with a non-hydrolysable ATP-analogue | | Descriptor: | CHLORIDE ION, Casein kinase II subunit alpha, GLYCEROL, ... | | Authors: | Niefind, K, Raaf, J, Issinger, O.-G, Olsen, B. | | Deposit date: | 2011-10-16 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Low-density crystal packing of human protein kinase CK2 catalytic subunit in complex with resorufin or other ligands: a tool to study the unique hinge-region plasticity of the enzyme without packing bias.
Acta Crystallogr.,Sect.D, 68, 2012
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3RPS
 | | Structure of human CK2alpha in complex with the ATP-competitive inhibitor 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol | | Descriptor: | 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Bischoff, N, Raaf, J, Olsen, B, Bretner, M, Issinger, O.-G, Niefind, K. | | Deposit date: | 2011-04-27 | | Release date: | 2011-06-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Enzymatic activity with an incomplete catalytic spine - insights from a comparative structural analysis of human CK2alpha and its paralogous isoform CK2alpha'
Mol.Cell.Biochem., 356, 2011
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3TGL
 | | STRUCTURE AND MOLECULAR MODEL REFINEMENT OF RHIZOMUCOR MIEHEI TRIACYLGLYCERIDE LIPASE: A CASE STUDY OF THE USE OF SIMULATED ANNEALING IN PARTIAL MODEL REFINEMENT | | Descriptor: | TRIACYL-GLYCEROL ACYLHYDROLASE | | Authors: | Brady, L, Brzozowski, A.M, Derewenda, Z.S, Dodson, E.J, Dodson, G.G, Tolley, S.P, Turkenburg, J.P, Christiansen, L, Huge-Jensen, B, Norskov, L, Thim, L. | | Deposit date: | 1991-07-29 | | Release date: | 1993-07-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | STRUCTURE AND MOLECULAR-MODEL REFINEMENT OF RHIZOMUCOR-MIEHEI TRIACYLGLYCERIDE LIPASE - A CASE-STUDY OF THE USE OF SIMULATED ANNEALING IN PARTIAL MODEL REFINEMENT.
Acta Crystallogr.,Sect.B, 48, 1992
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7WYT
 | | Crystal structures of Na+,K+-ATPase in complex with ouabain | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ogawa, H, Cornelius, F, Kanai, R, Motoyama, K, Vilsen, B, Toyoshima, C. | | Deposit date: | 2022-02-16 | | Release date: | 2022-05-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Cryoelectron microscopy of Na + ,K + -ATPase in the two E2P states with and without cardiotonic steroids.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7WYS
 | | Crystal structures of Na+,K+-ATPase in complex with istaroxime | | Descriptor: | (3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ogawa, H, Cornelius, F, Kanai, R, Motoyama, K, Vilsen, B, Toyoshima, C. | | Deposit date: | 2022-02-16 | | Release date: | 2022-05-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.71 Å) | | Cite: | Cryoelectron microscopy of Na + ,K + -ATPase in the two E2P states with and without cardiotonic steroids.
Proc.Natl.Acad.Sci.USA, 119, 2022
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4C4G
 | | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | | Deposit date: | 2013-09-05 | | Release date: | 2013-12-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
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3OFM
 | | Structure of a human CK2alpha prime, the paralog isoform of the catalytic subunit of protein kinase CK2 from Homo sapiens | | Descriptor: | 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol, CHLORIDE ION, Casein kinase II subunit alpha' | | Authors: | Bischoff, N, Olsen, B, Raaf, J, Bretner, M, Issinger, O.-G, Niefind, K. | | Deposit date: | 2010-08-15 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis of the reduced affinity between the protein kinase CK2 subunits CK2alpha prime and CK2beta
J.Mol.Biol., 407, 2011
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4C4I
 | | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | | Deposit date: | 2013-09-05 | | Release date: | 2013-12-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
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4C4J
 | | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | | Deposit date: | 2013-09-05 | | Release date: | 2013-12-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
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4C4H
 | | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | | Deposit date: | 2013-09-05 | | Release date: | 2013-12-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
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4C4E
 | | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine, ... | | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | | Deposit date: | 2013-09-05 | | Release date: | 2013-12-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
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4C4F
 | | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | | Deposit date: | 2013-09-05 | | Release date: | 2013-12-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
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1ZFU
 | | Plectasin:A peptide antibiotic with therapeutic potential from a saprophytic fungus | | Descriptor: | Plectasin | | Authors: | Mygind, P.H, Fischer, R.L, Schnorr, K, Hansen, M.T, Sonksen, C.P, Ludvigsen, S, Raventos, D, Buskov, S, Christensen, B, De Maria, L, Taboureau, O, Yaver, D, Elvig-Jorgensen, S.G, Sorensen, M.V, Christensen, B.E, Kjaerulf, S, Frimodt-Moller, N, Lehrer, R.I, Zasloff, M, Kristensen, H.H. | | Deposit date: | 2005-04-20 | | Release date: | 2005-10-18 | | Last modified: | 2021-10-27 | | Method: | SOLUTION NMR | | Cite: | Plectasin is a peptide antibiotic with therapeutic potential from a saprophytic fungus.
Nature, 437, 2005
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3GSN
 | | Crystal structure of the public RA14 TCR in complex with the HCMV dominant NLV/HLA-A2 epitope | | Descriptor: | Beta-2-microglobulin, CHLORIDE ION, HCMV pp65 fragment 495-503 (NLVPMVATV), ... | | Authors: | Gras, S, Saulquin, X, Reiser, J.-B, Debeaupuis, E, Echasserieau, K, Kissenpfennig, A, Legoux, F, Chouquet, A, Le Gorrec, M, Machillot, P, Neveu, B, Thielens, N, Malissen, B, Bonneville, M, Housset, D. | | Deposit date: | 2009-03-27 | | Release date: | 2009-08-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural bases for the affinity-driven selection of a public TCR against a dominant human cytomegalovirus epitope.
J.Immunol., 183, 2009
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