Structure of PDB 6x3d Chain A Binding Site BS01

Receptor Information

>6x3d Chain A (length=104) Species: 9606 (Homo sapiens)

KGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDS
ENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYPQCIMCVNY
VLSE

Ligand information

• Ligand ID: ULM
• InChI: InChI=1S/C13H11F6NO2/c14-7-1-6-8(22-5-2-12(15,16)3-5)4-20-11(13(17,18)19)9(6)10(7)21/h4-5,7,10,21H,1-3H2/t7-,10-/m1/s1
• InChIKey: PUEJLMQBKXIGPV-GMSGAONNSA-N
• SMILES:
  CACTVS 3.385: O[C@@H]1[C@H](F)Cc2c(OC3CC(F)(F)C3)cnc(c12)C(F)(F)F
  ACDLabs 12.01: c1(cnc(c2c1CC(C2O)F)C(F)(F)F)OC3CC(C3)(F)F
  CACTVS 3.385: O[CH]1[CH](F)Cc2c(OC3CC(F)(F)C3)cnc(c12)C(F)(F)F
  OpenEye OEToolkits 2.0.7: c1c(c2c(c(n1)C(F)(F)F)C(C(C2)F)O)OC3CC(C3)(F)F
  OpenEye OEToolkits 2.0.7: c1c(c2c(c(n1)C(F)(F)F)[C@@H]([C@@H](C2)F)O)OC3CC(C3)(F)F
• Formula: C13 H11 F6 N O2
• Name: (6R,7S)-4-[(3,3-difluorocyclobutyl)oxy]-6-fluoro-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-ol
• PDB chain: 6x3d Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6x3d Crystal structure of PT3388 bound to HIF2a-B*:ARNT-B* complex
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): F244 S246 H248 M252 F254 A277 Y281 M289 H293 L296 V302 Y307 M309 T321 C339 N341
• Binding residue (residue number reindexed from 1): F8 S10 H12 M16 F18 A41 Y45 M53 H57 L60 V66 Y71 M73 T85 C97 N99
• Annotation score: 1

External links

• PDB: RCSB:6x3d, PDBe:6x3d, PDBj:6x3d
• PDBsum: 6x3d
• UniProt: Q99814|EPAS1_HUMAN Endothelial PAS domain-containing protein 1 (Gene Name=EPAS1)