Structure of PDB 3k6p Chain A Binding Site BS01

Receptor Information

>3k6p Chain A (length=226) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HHLEVLFQGPVNALVSHLLVVEPEKLYAMPHLPAVATLCDLFDREIVVTI
SWAKSIPGFSSLSLSDQMSVLQSVWMEVLVLGVAQRSLPLQDELAFAEDL
VLDEEGARAAGLGELGAALLQLVRRLQALRLEREEYVLLKALALANSDSV
HIEDAEAVEQLREALHEALLEYEAGRGGAERRAGRLLLTLPLLRQTAGKV
LAHFYGVLEGKVPMHKLFLEMLEAMM

Ligand information

Ligand ID

5FB

InChI

InChI=1S/C19H13F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-7,16H,8H2,1H3,(H,24,25,26)/t16-/m1/s1

InChIKey

IOTPZQVXYNGZSS-MRXNPFEDSA-N

SMILES

Software	SMILES
ACDLabs 11.02	FC(F)(F)c3cc(C#N)ccc3Oc1c(OC)cc(cc1)CC2SC(=O)NC2=O
OpenEye OEToolkits 1.7.0	COc1cc(ccc1Oc2ccc(cc2C(F)(F)F)C#N)C[C@@H]3C(=O)NC(=O)S3
CACTVS 3.352	COc1cc(C[CH]2SC(=O)NC2=O)ccc1Oc3ccc(cc3C(F)(F)F)C#N
OpenEye OEToolkits 1.7.0	COc1cc(ccc1Oc2ccc(cc2C(F)(F)F)C#N)CC3C(=O)NC(=O)S3
CACTVS 3.352	COc1cc(C[C@H]2SC(=O)NC2=O)ccc1Oc3ccc(cc3C(F)(F)F)C#N

Formula

C19 H13 F3 N2 O4 S

Name

4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile

PDB chain

3k6p Chain A Residue 1 [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	3k6p Development of Diaryl Ether based ligands for Estrogen Related Receptor alpha as Potential Anti-Diabetic Agents.
Resolution	1.996 Å
Binding residue (original residue number in PDB)	L324 C325 F328 E331 V369 F382 L398 F495 V504 M506
Binding residue (residue number reindexed from 1)	L38 C39 F42 E45 V83 F96 L112 F204 V212 M214
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3k6p, PDBe:3k6p, PDBj:3k6p
PDBsum	3k6p
PubMed
UniProt	P11474\|ERR1_HUMAN Steroid hormone receptor ERR1 (Gene Name=ESRRA)

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