Structure of PDB 6x2h Chain A Binding Site BS01

Receptor Information

>6x2h Chain A (length=109) Species: 9606 (Homo sapiens)

FKGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALD
SENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPPQCIMC
VNYVLSEIE

Ligand information

• Ligand ID: ULD
• InChI: InChI=1S/C15H12F5NO4S/c16-14(17)5-9-10(25-8-3-7(4-8)6-21)1-2-11(12(9)13(14)22)26(23,24)15(18,19)20/h1-2,7-8,13,22H,3-5H2/t7-,8+,13-/m0/s1
• InChIKey: CWCXJGVIPMKNIF-DAROEXNTSA-N
• SMILES:
  ACDLabs 12.01: N#CC1CC(C1)Oc2ccc(c3c2CC(F)(F)C3O)S(=O)(=O)C(F)(F)F
  OpenEye OEToolkits 2.0.7: c1cc(c2c(c1OC3CC(C3)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)(F)F
  OpenEye OEToolkits 2.0.7: c1cc(c2c(c1OC3CC(C3)C#N)CC([C@H]2O)(F)F)S(=O)(=O)C(F)(F)F
  CACTVS 3.385: O[CH]1c2c(CC1(F)F)c(O[CH]3C[CH](C3)C#N)ccc2[S](=O)(=O)C(F)(F)F
  CACTVS 3.385: O[C@H]1c2c(CC1(F)F)c(O[C@H]3C[C@H](C3)C#N)ccc2[S](=O)(=O)C(F)(F)F
• Formula: C15 H12 F5 N O4 S
• Name: cis-3-({(1S)-7-[dihydroxy(trifluoromethyl)-lambda~4~-sulfanyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)cyclobutane-1-carbonitrile
• PDB chain: 6x2h Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6x2h Crystal structure of PT2863 bound to HIF2a-B*:ARNT-B* complex
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): F244 H248 M252 F254 A277 Y281 M289 H293 Y307 T321 I337 C339 N341
• Binding residue (residue number reindexed from 1): F9 H13 M17 F19 A42 Y46 M54 H58 Y72 T86 I98 C100 N102
• Annotation score: 1

External links

• PDB: RCSB:6x2h, PDBe:6x2h, PDBj:6x2h
• PDBsum: 6x2h
• UniProt: Q99814|EPAS1_HUMAN Endothelial PAS domain-containing protein 1 (Gene Name=EPAS1)