2YE9

HSP90 inhibitors and drugs from fragment and virtual screening

Summary for 2YE9

Related2CDD 1YES 1UY9 1BYQ 1OSF 2BSM 2WI3 1UY8 2BUG 2WI4 2UWD 2XHX 2WI7 2BT0 1YER 2XDU 1UYG 2CCU 2BZ5 2XDS 2XDX 2CCS 2XK2 1UYI 2XJJ 1UYF 1YC3 1UYD 2BYI 2XDL 2WI2 2VCI 1UY6 2WI1 2VCJ 1YC4 2XJX 2C2L 2FWZ 2XDK 1UYK 2XJG 1UYH 2CCT 2FWY 1UYE 1UYL 2XAB 2WI6 1YC1 2XHR 1UY7 1UYC 2XHT 1YET 2JJC 2BYH 2WI5 2YEE 2YE2 2YEB 2YE7 2YE4 2YEJ 2YEC 2YE5 2YEA 2YEH 2YE6 2YED 2YEI 2YEG 2YEF 2YE8 2YE3
DescriptorHEAT SHOCK PROTEIN HSP 90-ALPHA, N-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHENE-2-SULFONAMIDE (3 entities in total)
Functional Keywordspu3, atpase, chaperone, stress response, nucleotide-binding, atp-binding, phosphoprotein, phosphorylation
Biological sourceHOMO SAPIENS (HUMAN)
Cellular locationCytoplasm P07900
Total number of polymer chains1
Total molecular weight28921.34
Authors
Roughley, S.D.,Hubbard, R.E.,Baker, L.M. (deposition date: 2011-03-25, release date: 2011-06-15, Last modification date: 2011-08-31)
Primary citation
Roughley, S.D.,Hubbard, R.E.
How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54:3989-, 2011
PubMed: 21561141 (PDB entries with the same primary citation)
DOI: 10.1021/JM200350G
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.2 Å)
NMR Information
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.27861.0%2.3%1.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 2ye9
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Molmil generated image of 2ye9
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Molmil generated image of 2ye9
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More Biological unit images

Molmil generated image of 2ye9
no rotation
Molmil generated image of 2ye9
rotated about x axis by 90°
Molmil generated image of 2ye9
rotated about y axis by 90°
(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (2ye9.pdb1.gz [72.96 KB])