Structure of PDB 6owc Chain B Binding Site BS01

Receptor Information

>6owc Chain B (length=242) Species: 9606 (Homo sapiens)

RSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNL
ADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHP
GKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLK
SIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQ
QHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKSDLLLEMLDA

Ligand information

• Ligand ID: ND1
• InChI: InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6?,28-24-
• InChIKey: JPFTZIJTXCHJNE-LTZHIIGJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN(C)C(=O)C=CCNCCOc1ccc(cn1)C(=C(CC(F)(F)F)c2ccccc2)c3ccc4c(c3)c([nH]n4)F
  OpenEye OEToolkits 2.0.7: CN(C)C(=O)C=CCNCCOc1ccc(cn1)/C(=C(/CC(F)(F)F)\c2ccccc2)/c3ccc4c(c3)c([nH]n4)F
  CACTVS 3.385: CN(C)C(=O)C=CCNCCOc1ccc(cn1)C(=C(CC(F)(F)F)c2ccccc2)c3ccc4n[nH]c(F)c4c3
  ACDLabs 12.01: c1cc(cnc1OCCNC[C@H]=[C@H]C(N(C)C)=O)\C(=C(/c2ccccc2)CC(F)(F)F)c4cc3c(F)nnc3cc4
  CACTVS 3.385: CN(C)C(=O)\C=C/CNCCOc1ccc(cn1)/C(=C(/CC(F)(F)F)c2ccccc2)c3ccc4n[nH]c(F)c4c3
• Formula: C30 H29 F4 N5 O2
• Name: (2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide
• PDB chain: 6owc Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6owc Mutant estrogen receptor alpha (ERa) Y537S covalently bound to H3B-6545.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): M343 L346 T347 A350 E353 W383 L387 M388 L391 F404 L525 M528 C530
• Binding residue (residue number reindexed from 1): M44 L47 T48 A51 E54 W84 L88 M89 L92 F105 L226 M229 C231
• Annotation score: 1

External links

• PDB: RCSB:6owc, PDBe:6owc, PDBj:6owc
• PDBsum: 6owc
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)