Structure of PDB 4xt2 Chain A Binding Site BS01

Receptor Information

>4xt2 Chain A (length=116) Species: 9606 (Homo sapiens)

GEFKGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHA
LDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPRNLQ
PQCIMCVNYVLSEIEK

Ligand information

• Ligand ID: 43L
• InChI: InChI=1S/C16H13Br2N5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1
• InChIKey: JHRYBPMSBXHLJL-LSDHHAIUSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1cc(cc(c1)Br)C2CC(n3c(nnn3)N2)c4cccc(c4)Br
  CACTVS 3.385: Brc1cccc(c1)[CH]2C[CH](n3nnnc3N2)c4cccc(Br)c4
  CACTVS 3.385: Brc1cccc(c1)[C@@H]2C[C@@H](n3nnnc3N2)c4cccc(Br)c4
  ACDLabs 12.01: Brc1cccc(c1)C3n4nnnc4NC(c2cccc(Br)c2)C3
  OpenEye OEToolkits 1.9.2: c1cc(cc(c1)Br)[C@@H]2C[C@@H](n3c(nnn3)N2)c4cccc(c4)Br
• Formula: C16 H13 Br2 N5
• Name: (5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
• ChEMBL: CHEMBL3597698
• ZINC: ZINC000015866459
• PDB chain: 4xt2 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4xt2 Isoform-Selective and Stereoselective Inhibition of Hypoxia Inducible Factor-2.
• Resolution: 1.698 Å
• Binding residue (original residue number in PDB): H248 M252 Y281 M289 S292 H293 L296 V302 S304 Y307 M309 G323
• Binding residue (residue number reindexed from 1): H15 M19 Y48 M56 S59 H60 L63 V69 S71 Y74 M76 G90
• Annotation score: 1
• Binding affinity: MOAD: Kd=63nM
  PDBbind-CN: -logKd/Ki=7.15,Kd=70nM
  BindingDB: Kd=63nM,IC50=112nM

External links

• PDB: RCSB:4xt2, PDBe:4xt2, PDBj:4xt2
• PDBsum: 4xt2
• PubMed: 26226049
• UniProt: Q99814|EPAS1_HUMAN Endothelial PAS domain-containing protein 1 (Gene Name=EPAS1)