2024-11-30_00000220
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ligand
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9EFX
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with TO-584;
X-ray diffraction 1.26Å
Protein #1
357 residues (99% resolved)
Raw Sequence ...
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR
Canonical Sequence ...
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR
Non polymer #2
A1BHW
InChI=1S/C19H23N3O4S/c23-19(21-24)17-9-7-15(8-10-17)13-22(14-16-4-3-11-20-12-16)27(25,26)18-5-1-2-6-18/h3-4,7-12,18,24H,1-2,5-6,13-14H2,(H,21,23)
InChI=1S/C19H23N3O4S/c23-19(21-24)17-9-7-15(8-10-17)13-22(14-16-4-3-11-20-12-16)27(25,26)18-5-1-2-6-18/h3-4,7-12,18,24H,1-2,5-6,13-14H2,(H,21,23)
SMILES: c1cc(cnc1)CN(Cc2ccc(cc2)C(=O)NO)S(=O)(=O)C3CCCC3
c1cc(cnc1)CN(Cc2ccc(cc2)C(=O)NO)S(=O)(=O)C3CCCC3
Non polymer #3
K
InChI=1S/K/q+1
InChI=1S/K/q+1
SMILES: [K+]
[K+]
Non polymer #4
ZN
InChI=1S/Zn/q+2
InChI=1S/Zn/q+2
SMILES: [Zn+2]
[Zn+2]
Biounit #1
monomer
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Biounit #2
monomer
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Biounit #3
monomer
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Model
Reference
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