Structure of PDB 1xqc Chain D Binding Site BS01

Receptor Information
>1xqc Chain D (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSLTADQMVSALLDAEPPILYSESMMGLLTNLADRELVHMINWAKRVPG
FVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGK
SVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSTLKS
LEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLPLYDLLLEMLDAHR
Ligand information
Ligand IDAEJ
InChIInChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1
InChIKeyZGHFWBDHZZKWSI-LITSAYRRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCC[C@H]6C5
OpenEye OEToolkits 1.5.0c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)N5CCN6CCCCC6C5)O
CACTVS 3.341Oc1ccc2[CH](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCC[CH]6C5
OpenEye OEToolkits 1.5.0c1ccc(cc1)[N@@]2CCc3cc(ccc3[C@H]2c4ccc(cc4)[N@]5CC[N@@]6CCCC[C@H]6C5)O
ACDLabs 10.04Oc1cc3c(cc1)C(N(c2ccccc2)CC3)c6ccc(N4CC5N(CC4)CCCC5)cc6
FormulaC29 H33 N3 O
Name(1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL;
1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
ChEMBL
DrugBankDB03802
ZINCZINC000013607707
PDB chain1xqc Chain D Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1xqc Selective Estrogen Receptor Modulators with Conformationally Restricted Side Chains. Synthesis and Structure-Activity Relationship of ERalpha-Selective Tetrahydroisoquinoline Ligands
Resolution2.05 Å
Binding residue
(original residue number in PDB)		A350 D351 E353 L354 W383 M421 L536
Binding residue
(residue number reindexed from 1)		A34 D35 E37 L38 W67 M105 L209
Annotation score1
Binding affinityMOAD: ic50=63nM
BindingDB: EC50=23.2nM,IC50=63nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1xqc, PDBe:1xqc, PDBj:1xqc
PDBsum1xqc
PubMed15658851
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]