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Structure of PDB 8x3e Chain A Binding Site BS01

Receptor Information
>8x3e Chain A (length=424) Species: 99806 (Taxus cuspidata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSLEQFFDERVKKFGLVFKTSLIGHPTVVLCGPAGNRLILSNEEKLVQMS
WPAQFMKLMGENSVATRRGEDHIVMRSALAGFFGPGALQSYIGKMNTEIQ
SHINEKWKGKDEVNVLPLVRELVFNISAILFFNIYDKQEQDRLHKLLETI
LVGSFALPIDLPGFGFHRALQGRAKLNKIMLSLIKKRKEDLQSGSATATQ
DLLSVLLTFRDDKGTPLTNDEILDNFSSLLHASYDTTTSPMALIFKLLSS
NPECYQKVVQEQLEILSNKEEGEEITWKDLKAMKYTWQVAQETLRMFPPV
FGTFRKAITDIQYDGYTIPKGWKLLWTTYSTHPKDLYFNEPEKFMPSRFD
QEGKHVAPYTFLPFGGGQRSCVGWEFSKMEILLFVHHFVKTFSSYTPVDP
DEKISGDPLPPLPSKGFSIKLFPR
Ligand information
Ligand IDA1L3H
InChIInChI=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
InChIKeyFRJSECSOXKQMOD-IMFGXOCKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C2CCC3(CCC=C(C3CC(C2(C)C)CC1)C)C
CACTVS 3.385CC1=C2CC[C]3(C)CCC=C(C)[CH]3C[CH](CC1)C2(C)C
CACTVS 3.385CC1=C2CC[C@@]3(C)CCC=C(C)[C@@H]3C[C@@H](CC1)C2(C)C
OpenEye OEToolkits 2.0.7CC1=C2CC[C@]3(CCC=C([C@@H]3C[C@H](C2(C)C)CC1)C)C
FormulaC20 H32
Name(1~{R},3~{R},8~{R})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-diene
ChEMBL
DrugBank
ZINC
PDB chain8x3e Chain A Residue 701 [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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PDB8x3e Unraveling the Catalytic Mechanism of Taxadiene-5alpha-hydroxylase from Crystallography and Computational Analyses.
Resolution2.5 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 score5
External links
PDB RCSB:8x3e, PDBe:8x3e, PDBj:8x3e
PDBsum8x3e
PubMed
UniProtQ6WG30|T5H_TAXCU Taxadiene 5-alpha hydroxylase

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