Structure of PDB 9f8g Chain B Binding Site BS02

Receptor Information

>9f8g Chain B (length=426) Species: 9913 (Bos taurus)

MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTSRGSLTVPELTQQMFDSKNMMAACDP
RHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCD
IPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDE
MEFTEAESNMNDLVSEYQQYQDATAD

Ligand information

• Ligand ID: A1IBN
• InChI: InChI=1S/C18H22N2O2/c1-5-13-9-16(10-14(6-2)18(13)22-4)20-19-15-8-7-12(3)17(21)11-15/h7-11,21H,5-6H2,1-4H3/b20-19-
• InChIKey: BEBLURJWHJAXSU-VXPUYCOJSA-N
• SMILES:
  CACTVS 3.385: CCc1cc(cc(CC)c1OC)N=Nc2ccc(C)c(O)c2
  OpenEye OEToolkits 2.0.7: CCc1cc(cc(c1OC)CC)/N=N\c2ccc(c(c2)O)C
  OpenEye OEToolkits 2.0.7: CCc1cc(cc(c1OC)CC)N=Nc2ccc(c(c2)O)C
• Formula: C18 H22 N2 O2
• Name: 5-[(~{Z})-(3,5-diethyl-4-methoxy-phenyl)diazenyl]-2-methyl-phenol
• PDB chain: 9f8g Chain B Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9f8g A photo-SAR study of photoswitchable azobenzene tubulin-inhibiting antimitotics identifying a general method for near-quantitative photocontrol.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): L240 L246 A248 L253 N256 A314 K350
• Binding residue (residue number reindexed from 1): L240 L246 A248 L253 N256 A309 K345
• Annotation score: 1

External links

• PDB: RCSB:9f8g, PDBe:9f8g, PDBj:9f8g
• PDBsum: 9f8g
• PubMed: 39118608
• UniProt: Q6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)