Structure of PDB 6ohu Chain A Binding Site BS01

Receptor Information
>6ohu Chain A (length=206) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLHPYWPQHLRLDNFVPNDRPTWHILAGLFSVTGVLVVTTWLLSGRTWRR
LSLCWFAVCGFIHLVIEGWFVLYYEDLLGDQAFLSQLWKEYAKGDSRYIL
GDNFTVCMETITACLWGPLSLWVVIAFLRQHPLRFILQLVVSVGQIYGDV
LYFLTEHRDGFQHGELGHPLYFWFYFVFMNALWLVLPGVLVLDAVKHLTH
AQSTLD
Ligand information
Ligand IDCTX
InChIInChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
InChIKeyNKANXQFJJICGDU-QPLCGJKRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
ACDLabs 10.04O(c1ccc(cc1)/C(c2ccccc2)=C(\c3ccccc3)CC)CCN(C)C
CACTVS 3.341CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3
CACTVS 3.341CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCCN(C)C)cc3
OpenEye OEToolkits 1.5.0CCC(=C(c1ccccc1)c2ccc(cc2)OCCN(C)C)c3ccccc3
FormulaC26 H29 N O
Name(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE;
TRANS FORM OF TAMOXIFEN
ChEMBLCHEMBL83
DrugBankDB00675
ZINCZINC000001530689
PDB chain6ohu Chain A Residue 301 [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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PDB6ohu Structural basis for human sterol isomerase in cholesterol biosynthesis and multidrug recognition.
Resolution3.526 Å
Binding residue
(original residue number in PDB)		L35 F36 T39 I75 I79 W101 Y188 M192 N193 W196
Binding residue
(residue number reindexed from 1)		L29 F30 T33 I62 I66 W88 Y175 M179 N180 W183
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.78,IC50=165nM
BindingDB: Ki=5nM
Enzymatic activity
Enzyme Commision number 5.3.3.5: cholestenol Delta-isomerase.
Gene Ontology
Molecular Function
GO:0000247 C-8 sterol isomerase activity
GO:0004769 steroid delta-isomerase activity
GO:0005515 protein binding
GO:0016853 isomerase activity
GO:0042802 identical protein binding
GO:0047750 cholestenol delta-isomerase activity
Biological Process
GO:0006695 cholesterol biosynthetic process
GO:0008203 cholesterol metabolic process
GO:0016125 sterol metabolic process
GO:0016126 sterol biosynthetic process
GO:0030097 hemopoiesis
GO:0033489 cholesterol biosynthetic process via desmosterol
GO:0033490 cholesterol biosynthetic process via lathosterol
GO:0043931 ossification involved in bone maturation
Cellular Component
GO:0005634 nucleus
GO:0005635 nuclear envelope
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0031410 cytoplasmic vesicle
GO:0031965 nuclear membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ohu, PDBe:6ohu, PDBj:6ohu
PDBsum6ohu
PubMed31165728
UniProtQ15125|EBP_HUMAN 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (Gene Name=EBP)

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