Structure of PDB 5efh Chain A Binding Site BS02

Receptor Information
>5efh Chain A (length=356) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPAR
LATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCA
LLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALT
ARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAF
FPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIARE
FAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILE
GGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAP
FWSSLR
Ligand information
Ligand IDFKS
InChIInChI=1S/C10H21F3N2O2/c11-10(12,13)9(16,17)5-2-1-3-7-15-8-4-6-14/h15-17H,1-8,14H2
InChIKeyIVRAKANOVJJYCX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C(CCC(C(F)(F)F)(O)O)CCNCCCN
CACTVS 3.385NCCCNCCCCCC(O)(O)C(F)(F)F
ACDLabs 12.01C(N)CCNCCCCCC(C(F)(F)F)(O)O
FormulaC10 H21 F3 N2 O2
Name7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol
ChEMBL
DrugBank
ZINCZINC000263620577
PDB chain5efh Chain A Residue 2004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5efh Histone deacetylase 6 structure and molecular basis of catalysis and inhibition.
Resolution2.162 Å
Binding residue
(original residue number in PDB)		P571 H573 H574 G582 F583 D612 H614 F643 E742 G743 Y745
Binding residue
(residue number reindexed from 1)		P129 H131 H132 G140 F141 D170 H172 F201 E300 G301 Y303
Annotation score1
Binding affinityMOAD: Ki=0.8uM
Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
External links