Structure of PDB 4gs9 Chain A Binding Site BS01

Receptor Information
>4gs9 Chain A (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALD
SENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYPQCIMCVN
YVLSEIE
Ligand information
Ligand ID0XB
InChIInChI=1S/C12H7FN4O3/c13-7-2-1-3-8(6-7)14-10-5-4-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H
InChIKeyQMETXUTZEYHEJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)Nc2ccc3c(c2[N+](=O)[O-])non3
CACTVS 3.370[O-][N+](=O)c1c(Nc2cccc(F)c2)ccc3nonc13
ACDLabs 12.01Fc1cccc(c1)Nc2ccc3nonc3c2[N+]([O-])=O
FormulaC12 H7 F N4 O3
NameN-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
ChEMBLCHEMBL2311962
DrugBank
ZINC
PDB chain4gs9 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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PDB4gs9 Development of Inhibitors of the PAS-B Domain of the HIF-2 alpha Transcription Factor
Resolution1.72 Å
Binding residue
(original residue number in PDB)		H248 M252 A277 Y281 S292 Y307 M309 T321 N341
Binding residue
(residue number reindexed from 1)		H13 M17 A42 Y46 S57 Y72 M74 T86 N100
Annotation score1
Binding affinityMOAD: Kd=2.2uM
BindingDB: Kd=2200nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4gs9, PDBe:4gs9, PDBj:4gs9
PDBsum4gs9
PubMed23363003
UniProtQ99814|EPAS1_HUMAN Endothelial PAS domain-containing protein 1 (Gene Name=EPAS1)

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