Structure of PDB 8rh4 Chain E Binding Site BS01

Receptor Information

>8rh4 Chain E (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SEQLLRIDDHDFSMRPGFGGPAIPVGVDVQVESLDSISEVDMDFTMTLYL
RHYWKDERLSFPSTNNLSMTFDGRLVKKIWVPDMFFVHSKRSFIHDTTTD
NVMLRVQPDGKVLYSLRVTVTAMCNMDFSRFPLDTQTCSLEIESYAYTED
DLMLYWKKGNDSLKTDERISLSQFLIQEFHTTTKLAFYSSTGWYNRLYIN
FTLRRHIFFFLLQTYFPATLMVMLSWVSFWIDRRAVPARVPLGITTVLTM
STIITGVNASMPRVSYIKAVDIYLWVSFVFVFLSVLEYAAVNYLTTVQER
KEQDTHAIDKYSRIIFPAAYILFNLIYWSIFS

Ligand information

Ligand ID

EST

InChI

InChI=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

InChIKey

VOXZDWNPVJITMN-ZBRFXRBCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04	Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C

Formula

C18 H24 O2

Name

ESTRADIOL

PDB chain

8rh4 Chain A Residue 511 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8rh4 Divergent mechanisms of steroid inhibition in the human rho1 GABAA receptor
Resolution	2.52 Å
Binding residue (original residue number in PDB)	N332 R337 S339
Binding residue (residue number reindexed from 1)	N258 R263 S265
Annotation score	1

External links

PDB	RCSB:8rh4, PDBe:8rh4, PDBj:8rh4
PDBsum	8rh4
PubMed
UniProt	P24046\|GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (Gene Name=GABRR1)

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