Structure of PDB 8qh9 Chain A Binding Site BS02

Receptor Information

>8qh9 Chain A (length=353) Species: 7955 (Danio rerio)

ITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPAR
LATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCA
LLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALT
ARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAF
FPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIARE
FAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILE
GGYNLTSISESMSMCTSMLLGDSPPSLTPLKTSATVSINNVLRAHAPFWS
SLR

Ligand information

• Ligand ID: V9F
• InChI: InChI=1S/C29H33N5O6/c1-29-18-33(28(37)31(2)27(29)36)17-24-25(29)22-15-21(40-14-11-32-9-12-39-13-10-32)7-8-23(22)34(24)16-19-3-5-20(6-4-19)26(35)30-38/h3-8,15,38H,9-14,16-18H2,1-2H3,(H,30,35)/t29-/m1/s1
• InChIKey: OKUHUZQAZMDBHT-GDLZYMKVSA-N
• SMILES:
  CACTVS 3.385: CN1C(=O)[N]2Cc3n(Cc4ccc(cc4)C(=O)NO)c5ccc(OCCN6CCOCC6)cc5c3[C](C)(C2)C1=O
  CACTVS 3.385: CN1C(=O)[N@@]2Cc3n(Cc4ccc(cc4)C(=O)NO)c5ccc(OCCN6CCOCC6)cc5c3[C@@](C)(C2)C1=O
  OpenEye OEToolkits 2.0.7: C[C@@]12CN(Cc3c1c4cc(ccc4n3Cc5ccc(cc5)C(=O)NO)OCCN6CCOCC6)C(=O)N(C2=O)C
  OpenEye OEToolkits 2.0.7: CC12CN(Cc3c1c4cc(ccc4n3Cc5ccc(cc5)C(=O)NO)OCCN6CCOCC6)C(=O)N(C2=O)C
• Formula: C29 H33 N5 O6
• Name: Marbostat 200
• PDB chain: 8qh9 Chain A Residue 2004

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qh9 Biological and structural investigation of tetrahydro-beta-carboline-based selective HDAC6 inhibitors with improved stability.
• Resolution: 1.59 Å
• Binding residue (original residue number in PDB): S531 H573 H574 G582 F583 D612 H614 F642 F643 L712 Y745
• Binding residue (residue number reindexed from 1): S89 H131 H132 G140 F141 D170 H172 F200 F201 L270 Y303
• Annotation score: 1

External links

• PDB: RCSB:8qh9, PDBe:8qh9, PDBj:8qh9
• PDBsum: 8qh9
• PubMed: 39067437
• UniProt: F8W4B7