1XYD
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![BU of 1xyd by Molmil](/molmil-images/mine/1xyd) | NMR Solution Structure of Rat Zinc-Calcium-S100B, 20 Structures | Descriptor: | CALCIUM ION, S-100 protein, beta chain, ... | Authors: | Wilder, P.T, Varney, K.M, Weber, D.J. | Deposit date: | 2004-11-09 | Release date: | 2005-06-07 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution Structure of Zinc- and Calcium-Bound Rat S100B as Determined by Nuclear Magnetic Resonance Spectroscopy Biochemistry, 44, 2005
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5ER5
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![BU of 5er5 by Molmil](/molmil-images/mine/5er5) | Crystal Structure of Calcium-loaded S100B bound to SC1990 | Descriptor: | CALCIUM ION, ETHIDIUM, Protein S100-B | Authors: | Cavalier, M.C, Melville, Z.E, Aligholizadeh, E, Fang, L, Alasady, M.J, Pierce, A.D, Wilder, P.T, MacKerell Jr, A.D, Weber, D.J. | Deposit date: | 2015-11-13 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography. Acta Crystallogr D Struct Biol, 72, 2016
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5ER4
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![BU of 5er4 by Molmil](/molmil-images/mine/5er4) | Crystal Structure of Calcium-loaded S100B bound to SC0025 | Descriptor: | 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Melville, Z.E, Aligholizadeh, E, Fang, L, Alasady, M.J, Pierce, A.D, Wilder, P.T, MacKerell Jr, A.D, Weber, D.J. | Deposit date: | 2015-11-13 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.813 Å) | Cite: | Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography. Acta Crystallogr D Struct Biol, 72, 2016
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4LAX
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![BU of 4lax by Molmil](/molmil-images/mine/4lax) | Crystal Structure Analysis of FKBP52, Complex with FK506 | Descriptor: | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Bracher, A, Kozany, C, Haehle, A, Wild, P, Zacharias, M, Hausch, F. | Deposit date: | 2013-06-20 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.007 Å) | Cite: | Crystal Structures of the Free and Ligand-Bound FK1-FK2 Domain Segment of FKBP52 Reveal a Flexible Inter-Domain Hinge. J.Mol.Biol., 425, 2013
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4LAV
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![BU of 4lav by Molmil](/molmil-images/mine/4lav) | Crystal Structure Analysis of FKBP52, Crystal Form II | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP4, SULFATE ION | Authors: | Bracher, A, Kozany, C, Haehle, A, Wild, P, Zacharias, M, Hausch, F. | Deposit date: | 2013-06-20 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structures of the Free and Ligand-Bound FK1-FK2 Domain Segment of FKBP52 Reveal a Flexible Inter-Domain Hinge. J.Mol.Biol., 425, 2013
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4LAY
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![BU of 4lay by Molmil](/molmil-images/mine/4lay) | Crystal Structure Analysis of FKBP52, Complex with I63 | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP4, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | Authors: | Bracher, A, Kozany, C, Haehle, A, Wild, P, Zacharias, M, Hausch, F. | Deposit date: | 2013-06-20 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal Structures of the Free and Ligand-Bound FK1-FK2 Domain Segment of FKBP52 Reveal a Flexible Inter-Domain Hinge. J.Mol.Biol., 425, 2013
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4LAW
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![BU of 4law by Molmil](/molmil-images/mine/4law) | Crystal Structure Analysis of FKBP52, Crystal Form III | Descriptor: | DIMETHYL SULFOXIDE, Peptidyl-prolyl cis-trans isomerase FKBP4 | Authors: | Bracher, A, Kozany, C, Haehle, A, Wild, P, Zacharias, M, Hausch, F. | Deposit date: | 2013-06-20 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structures of the Free and Ligand-Bound FK1-FK2 Domain Segment of FKBP52 Reveal a Flexible Inter-Domain Hinge. J.Mol.Biol., 425, 2013
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4FQO
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![BU of 4fqo by Molmil](/molmil-images/mine/4fqo) | Crystal Structure of Calcium-Loaded S100B Bound to SBi4211 | Descriptor: | 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide, CALCIUM ION, Protein S100-B | Authors: | McKnight, L.E, Raman, E.P, Bezawada, P, Kudrimoti, S, Wilder, P.T, Hartman, K.G, Toth, E.A, Coop, A, MacKerrell, A.D, Weber, D.J. | Deposit date: | 2012-06-25 | Release date: | 2012-10-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Based Discovery of a Novel Pentamidine-Related Inhibitor of the Calcium-Binding Protein S100B. ACS Med Chem Lett, 3, 2012
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5DKR
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![BU of 5dkr by Molmil](/molmil-images/mine/5dkr) | Crystal Structure of Calcium-loaded S100B bound to SBi29 | Descriptor: | 2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.742 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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5DKQ
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![BU of 5dkq by Molmil](/molmil-images/mine/5dkq) | Crystal Structure of Calcium-loaded S100B bound to SBi4214 | Descriptor: | 2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.591 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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5DKN
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![BU of 5dkn by Molmil](/molmil-images/mine/5dkn) | Crystal Structure of Calcium-loaded S100B bound to SBi4225 | Descriptor: | 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole), CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.528 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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3TK3
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![BU of 3tk3 by Molmil](/molmil-images/mine/3tk3) | Cytochrome P450 2B4 mutant L437A in complex with 4-(4-chlorophenyl)imidazole | Descriptor: | 4-(4-CHLOROPHENYL)IMIDAZOLE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Gay, S.C, Jang, H.H, Wilderman, P.R, Zhang, Q, Stout, C.D, Halpert, J.R. | Deposit date: | 2011-08-25 | Release date: | 2011-11-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8001 Å) | Cite: | Investigation by site-directed mutagenesis of the role of cytochrome P450 2B4 non-active-site residues in protein-ligand interactions based on crystal structures of the ligand-bound enzyme. Febs J., 279, 2012
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3LK0
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![BU of 3lk0 by Molmil](/molmil-images/mine/3lk0) | X-ray structure of bovine SC0067,Ca(2+)-S100B | Descriptor: | 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine, CALCIUM ION, Protein S100-B | Authors: | Charpentier, T.H, Weber, D.J, Wilder, P.W. | Deposit date: | 2010-01-26 | Release date: | 2010-12-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction. Int J High Throughput Screen, 2010, 2010
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3LLE
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![BU of 3lle by Molmil](/molmil-images/mine/3lle) | X-ray structure of bovine SC0322,Ca(2+)-S100B | Descriptor: | 13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine, CALCIUM ION, Protein S100-B | Authors: | Charpentier, T.H, Weber, D.J, Wilder, P.W. | Deposit date: | 2010-01-28 | Release date: | 2010-12-29 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction. Int.J.High Throughput Screen, 2010, 2010
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4PE0
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![BU of 4pe0 by Molmil](/molmil-images/mine/4pe0) | Crystal Structure of Calcium-loaded S100B bound to SBi4434 | Descriptor: | 2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Pierce, P.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | Deposit date: | 2014-04-22 | Release date: | 2014-11-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B. Biochemistry, 53, 2014
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3LK1
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![BU of 3lk1 by Molmil](/molmil-images/mine/3lk1) | X-ray structure of bovine SC0322,Ca(2+)-S100B | Descriptor: | 2-sulfanylbenzoic acid, CALCIUM ION, ETHYL MERCURY ION, ... | Authors: | Charpentier, T.H, Weber, D.J, Wilder, P.W. | Deposit date: | 2010-01-26 | Release date: | 2010-12-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction. Int J High Throughput Screen, 2010, 2010
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4PE1
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![BU of 4pe1 by Molmil](/molmil-images/mine/4pe1) | Crystal Structure of Calcium-loaded S100B bound to SC124 | Descriptor: | CALCIUM ION, DIETHYLCARBAMODITHIOIC ACID, Protein S100-B | Authors: | Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | Deposit date: | 2014-04-22 | Release date: | 2014-10-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.576 Å) | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B. Biochemistry, 53, 2014
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4PDZ
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![BU of 4pdz by Molmil](/molmil-images/mine/4pdz) | Crystal Structure of Calcium-loaded S100B bound to SBi4172 | Descriptor: | 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | Deposit date: | 2014-04-22 | Release date: | 2014-10-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B. Biochemistry, 53, 2014
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4PE4
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![BU of 4pe4 by Molmil](/molmil-images/mine/4pe4) | Crystal Structure of Calcium-loaded S100B bound to SC1475 | Descriptor: | 2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | Deposit date: | 2014-04-22 | Release date: | 2014-10-15 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.178 Å) | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B. Biochemistry, 53, 2014
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4PE7
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![BU of 4pe7 by Molmil](/molmil-images/mine/4pe7) | Crystal Structure of Calcium-loaded S100B bound to SC1982 | Descriptor: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | Deposit date: | 2014-04-22 | Release date: | 2014-10-15 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.652 Å) | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B. Biochemistry, 53, 2014
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