Structure of PDB 1xqc Chain A Binding Site BS01

Receptor Information
>1xqc Chain A (length=224) 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
NKGMEHLYSMPLYDLLLEMLDAHR
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 A Residue 1001 [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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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)		M343 A350 D351 E353 W383 L387 F404 I424 L525
Binding residue
(residue number reindexed from 1)		M27 A34 D35 E37 W67 L71 F88 I108 L207
Annotation score1
Binding affinityMOAD: ic50=63nM
PDBbind-CN: -logKd/Ki=7.20,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)

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