Structure of PDB 6pyf Chain A Binding Site BS02

Receptor Information
>6pyf Chain A (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPK
DDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVL
LEVDGEEVLRLRQVSGPLTSKRHPIMRIALGGLLFPASNLRLPLVPALDG
CLRRDSWLDKQAKISASAPTSLRSC
Ligand information
Ligand IDEST
InChIInChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyVOXZDWNPVJITMN-ZBRFXRBCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
FormulaC18 H24 O2
NameESTRADIOL
ChEMBLCHEMBL135
DrugBankDB00783
ZINCZINC000013520815
PDB chain6pyf Chain A Residue 302 [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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PDB6pyf Molecular interactions between sex hormone-binding globulin and nonsteroidal ligands that enhance androgen activity.
Resolution1.73 Å
Binding residue
(original residue number in PDB)
S42 G58 D65 F67 N82 K134 I141
Binding residue
(residue number reindexed from 1)
S29 G45 D52 F54 N69 K121 I128
Annotation score4
Binding affinityBindingDB: IC50=50nM,Kd=1.5nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6pyf, PDBe:6pyf, PDBj:6pyf
PDBsum6pyf
PubMed31852737
UniProtP04278|SHBG_HUMAN Sex hormone-binding globulin (Gene Name=SHBG)

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