Structure of PDB 3h82 Chain A Binding Site BS01

Receptor Information
>3h82 Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFKGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHAL
DSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPRNLQP
QCIMCVNYVLSEIEK
Ligand information
Ligand ID020
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-4-10(11(6-8)17(18)19)16-7-9-2-1-5-20-9/h1-6,16H,7H2
InChIKeyRLLQMCBJNDRXGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(oc1)CNc2ccc(cc2[N+](=O)[O-])C(F)(F)F
CACTVS 3.341[O-][N+](=O)c1cc(ccc1NCc2occc2)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2occc2
FormulaC12 H9 F3 N2 O3
NameN-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
ChEMBL
DrugBank
ZINCZINC000004158473
PDB chain3h82 Chain A Residue 351 [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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PDB3h82 Principles of ligand binding within a completely buried cavity in HIF2alpha PAS-B
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H248 M252 A277 Y281 M289 Y307 M309 T321 C339
Binding residue
(residue number reindexed from 1)		H14 M18 A43 Y47 M55 Y73 M75 T87 C105
Annotation score1
Binding affinityMOAD: Kd=1.5uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3h82, PDBe:3h82, PDBj:3h82
PDBsum3h82
PubMed19950993
UniProtQ99814|EPAS1_HUMAN Endothelial PAS domain-containing protein 1 (Gene Name=EPAS1)

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