Structure of PDB 2b1v Chain B Binding Site BS02

Receptor Information

>2b1v Chain B (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRL
AQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHL

Ligand information

Ligand ID

458

InChI

InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1

InChIKey

XXIFNRNIQJKFLP-XHSDSOJGSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=CC[C@]2(C[C@@H]1[C@H](OC2)c3ccc(cc3)O)CO
CACTVS 3.341	CC1=CC[C@]2(CO)CO[C@@H]([C@H]1C2)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0	CC1=CCC2(CC1C(OC2)c3ccc(cc3)O)CO
ACDLabs 10.04	Oc1ccc(cc1)C2OCC3(CC=C(C2C3)C)CO
CACTVS 3.341	CC1=CC[C]2(CO)CO[CH]([CH]1C2)c3ccc(O)cc3

Formula

C16 H20 O3

Name

4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

PDB chain

2b1v Chain B Residue 202 [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	2b1v Identification of ligands with bicyclic scaffolds provides insights into mechanisms of estrogen receptor subtype selectivity.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	M343 L346 E353 L391 F404 M421 H524
Binding residue (residue number reindexed from 1)	M39 L42 E49 L87 F100 M117 H220
Annotation score	1
Binding affinity	MOAD: Ki=1.8uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2b1v, PDBe:2b1v, PDBj:2b1v
PDBsum	2b1v
PubMed	16648639
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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