Structure of PDB 4ghi Chain A Binding Site BS01

Receptor Information
>4ghi 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 ID0X3
InChIInChI=1S/C12H6ClFN4O3/c13-6-3-7(14)5-8(4-6)15-10-2-1-9-11(17-21-16-9)12(10)18(19)20/h1-5,15H
InChIKeyCDQUJZKBRAFWNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c2c1non2)[N+](=O)[O-])Nc3cc(cc(c3)Cl)F
CACTVS 3.370[O-][N+](=O)c1c(Nc2cc(F)cc(Cl)c2)ccc3nonc13
ACDLabs 12.01Fc1cc(cc(Cl)c1)Nc2ccc3nonc3c2[N+]([O-])=O
FormulaC12 H6 Cl F N4 O3
NameN-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
ChEMBLCHEMBL2311933
DrugBank
ZINCZINC000095596639
PDB chain4ghi 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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PDB4ghi Allosteric inhibition of hypoxia inducible factor-2 with small molecules.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F244 H248 M252 F254 Y281 S292 L296 S304 Y307 M309 T321 C339 N341
Binding residue
(residue number reindexed from 1)		F9 H13 M17 F19 Y46 S57 L61 S69 Y72 M74 T86 C98 N100
Annotation score1
Binding affinityMOAD: Kd=81nM
PDBbind-CN: -logKd/Ki=7.09,Kd=81nM
BindingDB: Kd=90nM,IC50=490nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4ghi, PDBe:4ghi, PDBj:4ghi
PDBsum4ghi
PubMed23434853
UniProtQ99814|EPAS1_HUMAN Endothelial PAS domain-containing protein 1 (Gene Name=EPAS1)

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