Structure of PDB 8x3e Chain A Binding Site BS01

Receptor Information

>8x3e Chain A (length=424) Species: 99806 (Taxus cuspidata)

NSLEQFFDERVKKFGLVFKTSLIGHPTVVLCGPAGNRLILSNEEKLVQMS
WPAQFMKLMGENSVATRRGEDHIVMRSALAGFFGPGALQSYIGKMNTEIQ
SHINEKWKGKDEVNVLPLVRELVFNISAILFFNIYDKQEQDRLHKLLETI
LVGSFALPIDLPGFGFHRALQGRAKLNKIMLSLIKKRKEDLQSGSATATQ
DLLSVLLTFRDDKGTPLTNDEILDNFSSLLHASYDTTTSPMALIFKLLSS
NPECYQKVVQEQLEILSNKEEGEEITWKDLKAMKYTWQVAQETLRMFPPV
FGTFRKAITDIQYDGYTIPKGWKLLWTTYSTHPKDLYFNEPEKFMPSRFD
QEGKHVAPYTFLPFGGGQRSCVGWEFSKMEILLFVHHFVKTFSSYTPVDP
DEKISGDPLPPLPSKGFSIKLFPR

Ligand information

• Ligand ID: A1L3H
• InChI: InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m1/s1
• InChIKey: FRJSECSOXKQMOD-IMFGXOCKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1=C2CCC3(CCC=C(C3CC(C2(C)C)CC1)C)C
  CACTVS 3.385: CC1=C2CC[C]3(C)CCC=C(C)[CH]3C[CH](CC1)C2(C)C
  CACTVS 3.385: CC1=C2CC[C@@]3(C)CCC=C(C)[C@@H]3C[C@@H](CC1)C2(C)C
  OpenEye OEToolkits 2.0.7: CC1=C2CC[C@]3(CCC=C([C@@H]3C[C@H](C2(C)C)CC1)C)C
• Formula: C20 H32
• Name: (1~{R},3~{R},8~{R})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-diene
• PDB chain: 8x3e Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8x3e Unraveling the Catalytic Mechanism of Taxadiene-5alpha-hydroxylase from Crystallography and Computational Analyses.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): W93 M101 S270 H273 A274
• Binding residue (residue number reindexed from 1): W51 M59 S228 H231 A232
• Annotation score: 5

External links

• PDB: RCSB:8x3e, PDBe:8x3e, PDBj:8x3e
• PDBsum: 8x3e
• UniProt: Q6WG30|T5H_TAXCU Taxadiene 5-alpha hydroxylase