Structure of PDB 5krm Chain A Binding Site BS02

Receptor Information

>5krm Chain A (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL

Ligand information

Ligand ID

6WU

InChI

InChI=1S/C16H18F2O2/c1-16-5-4-9(6-10(16)2-3-15(16)20)11-7-13(18)14(19)8-12(11)17/h4,7-8,10,15,19-20H,2-3,5-6H2,1H3/t10-,15+,16+/m1/s1

InChIKey

IDSMMMGNALFBJL-VFVAKGGASA-N

SMILES

Software	SMILES
CACTVS 3.385	C[C]12CC=C(C[CH]1CC[CH]2O)c3cc(F)c(O)cc3F
OpenEye OEToolkits 2.0.5	CC12CC=C(CC1CCC2O)c3cc(c(cc3F)O)F
OpenEye OEToolkits 2.0.5	C[C@]12CC=C(C[C@H]1CC[C@@H]2O)c3cc(c(cc3F)O)F
CACTVS 3.385	C[C@]12CC=C(C[C@H]1CC[C@@H]2O)c3cc(F)c(O)cc3F

Formula

C16 H18 F2 O2

Name

(1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol

PDB chain

5krm Chain A Residue 601 [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	5krm Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	2.24 Å
Binding residue (original residue number in PDB)	M343 L346 L349 A350 E353 G521 H524
Binding residue (residue number reindexed from 1)	M39 L42 L45 A46 E49 G209 H212
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5krm, PDBe:5krm, PDBj:5krm
PDBsum	5krm
PubMed	28042045
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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