Structure of PDB 3h7w Chain A Binding Site BS01

Receptor Information
>3h7w Chain A (length=108) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALD
SENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYPQCIMCVN
YVLSEIEK
Ligand information
Ligand ID018
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)9-1-2-10(11(5-9)17(18)19)16-6-8-3-4-20-7-8/h1-5,7,16H,6H2
InChIKeyNGKHDSWSPXFWOE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2ccsc2
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCc2ccsc2
CACTVS 3.341[O-][N+](=O)c1cc(ccc1NCc2cscc2)C(F)(F)F
FormulaC12 H9 F3 N2 O2 S
Name2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
ChEMBL
DrugBank
ZINC
PDB chain3h7w Chain A Residue 1 [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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PDB3h7w Principles of ligand binding within a completely buried cavity in HIF2alpha PAS-B
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H248 M252 A277 Y281 M289 S292 V302 Y307 M309 T321 C339
Binding residue
(residue number reindexed from 1)		H13 M17 A42 Y46 M54 S57 V67 Y72 M74 T86 C98
Annotation score1
Binding affinityMOAD: Kd=0.59uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3h7w, PDBe:3h7w, PDBj:3h7w
PDBsum3h7w
PubMed19950993
UniProtQ99814|EPAS1_HUMAN Endothelial PAS domain-containing protein 1 (Gene Name=EPAS1)

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