Structure of PDB 6x28 Chain A Binding Site BS01

Receptor Information
>6x28 Chain A (length=106) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALD
SENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPPQCIMC
VNYVLS
Ligand information
Ligand IDULG
InChIInChI=1S/C16H11F5O2/c17-8-5-9(18)7-10(6-8)23-14-4-2-12(16(19,20)21)15-11(14)1-3-13(15)22/h2,4-7,13,22H,1,3H2/t13-/m1/s1
InChIKeyWYQNGHURDXWRST-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1CCc2c(Oc3cc(F)cc(F)c3)ccc(c12)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1C(F)(F)F)[C@@H](CC2)O)Oc3cc(cc(c3)F)F
CACTVS 3.385O[C@@H]1CCc2c(Oc3cc(F)cc(F)c3)ccc(c12)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(c2c1C(O)CC2)Oc3cc(F)cc(c3)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1C(F)(F)F)C(CC2)O)Oc3cc(cc(c3)F)F
FormulaC16 H11 F5 O2
Name(1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
ChEMBL
DrugBank
ZINC
PDB chain6x28 Chain A Residue 401 [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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PDB6x28 Crystal structure of PT2243 bound to HIF2-PasB*:ARNT-PasB* complex
Resolution1.92 Å
Binding residue
(original residue number in PDB)		F244 H248 A277 Y281 M289 H293 L296 Y307 M309 T321 C339 N341
Binding residue
(residue number reindexed from 1)		F9 H13 A42 Y46 M54 H58 L61 Y72 M74 T86 C100 N102
Annotation score1
Binding affinityBindingDB: IC50=<5.00nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6x28, PDBe:6x28, PDBj:6x28
PDBsum6x28
PubMed
UniProtQ99814|EPAS1_HUMAN Endothelial PAS domain-containing protein 1 (Gene Name=EPAS1)

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