Structure of PDB 8ck3 Chain A Binding Site BS01

Receptor Information
>8ck3 Chain A (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFKGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHAL
DSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPQPQCI
MCVNYVLSEIEK
Ligand information
Ligand IDUXU
InChIInChI=1S/C14H10F4O3S2/c1-23(20,21)13-10-9(5-14(17,18)12(10)19)11(22-13)6-2-7(15)4-8(16)3-6/h2-4,12,19H,5H2,1H3/t12-/m0/s1
InChIKeyUWHUYKGCGHNLEP-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1sc(c2CC(F)(F)[CH](O)c12)c3cc(F)cc(F)c3
CACTVS 3.385C[S](=O)(=O)c1sc(c2CC(F)(F)[C@@H](O)c12)c3cc(F)cc(F)c3
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CC(C2O)(F)F
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CC([C@H]2O)(F)F
FormulaC14 H10 F4 O3 S2
Name(4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol
ChEMBLCHEMBL4639113
DrugBank
ZINC
PDB chain8ck3 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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PDB8ck3 Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
Resolution1.707 Å
Binding residue
(original residue number in PDB)		S246 H248 M252 F254 Y281 H293 Y307 M309 T321 C339 N341
Binding residue
(residue number reindexed from 1)		S12 H14 M18 F20 Y47 H59 Y73 M75 T87 C102 N104
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8ck3, PDBe:8ck3, PDBj:8ck3
PDBsum8ck3
PubMed37403966
UniProtQ99814|EPAS1_HUMAN Endothelial PAS domain-containing protein 1 (Gene Name=EPAS1)

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