Structure of PDB 6pyb Chain A Binding Site BS01

Receptor Information
>6pyb Chain A (length=172) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPK
DDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVL
LEVDGEEVLRLRQVSGPKRHPIMRIALGGLLFPASNLRLPLVPALDGCLR
RDSWLDKQAKISASAPTSLRSC
Ligand information
Ligand IDP5G
InChIInChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyROGUIJKVZZROIQ-HOTGVXAUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C[C@H]2COC[C@@H]2Cc3ccc(c(c3)OC)O
ACDLabs 12.01c1(ccc(O)c(c1)OC)CC2COCC2Cc3cc(c(cc3)O)OC
CACTVS 3.385COc1cc(C[CH]2COC[CH]2Cc3ccc(O)c(OC)c3)ccc1O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)CC2COCC2Cc3ccc(c(c3)OC)O
CACTVS 3.385COc1cc(C[C@H]2COC[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O
FormulaC20 H24 O5
Name4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)
ChEMBLCHEMBL367448
DrugBank
ZINCZINC000005999108
PDB chain6pyb 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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PDB6pyb Molecular interactions between sex hormone-binding globulin and nonsteroidal ligands that enhance androgen activity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D65 F67 L80 N82 M107 R135 M139
Binding residue
(residue number reindexed from 1)		D52 F54 L67 N69 M94 R119 M123
Annotation score1
Binding affinityMOAD: ic50=4200nM
PDBbind-CN: -logKd/Ki=5.38,IC50=4200nM
BindingDB: IC50=2600nM,Kd=309nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6pyb, PDBe:6pyb, PDBj:6pyb
PDBsum6pyb
PubMed31852737
UniProtP04278|SHBG_HUMAN Sex hormone-binding globulin (Gene Name=SHBG)

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