Structure of PDB 5ufp Chain A Binding Site BS01

Receptor Information

>5ufp Chain A (length=104) Species: 9606 (Homo sapiens)

LDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSEN
MTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPPQCIMCVNY
VLSE

Ligand information

• Ligand ID: 86D
• InChI: InChI=1S/C17H10F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2/t15-/m0/s1
• InChIKey: MXUSGDMIHGLCNC-HNNXBMFYSA-N
• SMILES:
  ACDLabs 12.01: N#Cc1cc(cc(F)c1)Oc3c2CC(F)(F)C(c2c(cc3)S(=O)(=O)C(F)F)O
  OpenEye OEToolkits 2.0.6: c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)F
  OpenEye OEToolkits 2.0.6: c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC([C@H]2O)(F)F)S(=O)(=O)C(F)F
  CACTVS 3.385: O[CH]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F
  CACTVS 3.385: O[C@H]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F
• Formula: C17 H10 F5 N O4 S
• Name: 3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile
• ChEMBL: CHEMBL4165848
• ZINC: ZINC000230477048
• PDB chain: 5ufp Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ufp On-target efficacy of a HIF-2 alpha antagonist in preclinical kidney cancer models.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): F244 H248 M252 A277 Y281 M289 S292 H293 L296 S304 Y307 M309 T321 I337 C339 N341
• Binding residue (residue number reindexed from 1): F6 H10 M14 A39 Y43 M51 S54 H55 L58 S66 Y69 M71 T83 I95 C97 N99
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.37,Kd=42.5nM
  BindingDB: IC50=10.0nM,EC50=6.0nM

External links

• PDB: RCSB:5ufp, PDBe:5ufp, PDBj:5ufp
• PDBsum: 5ufp
• PubMed: 27595393
• UniProt: Q99814|EPAS1_HUMAN Endothelial PAS domain-containing protein 1 (Gene Name=EPAS1)