Structure of PDB 8ev1 Chain A Binding Site BS02

Receptor Information

>8ev1 Chain A (length=237) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYDTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLI
LSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAH

Ligand information

• Ligand ID: WVW
• InChI: InChI=1S/C18H20N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,14-15,18,20-21H,1-3H2,(H2,19,22,23)/t14-,15+,18+/m1/s1
• InChIKey: YTRNAPVVNQGWNF-VKJFTORMSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N)O
  OpenEye OEToolkits 2.0.7: c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4N2)S(=O)(=O)N)O
  CACTVS 3.385: N[S](=O)(=O)c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4
  CACTVS 3.385: N[S](=O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1)c4ccc(O)cc4
  ACDLabs 12.01: NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1
• Formula: C18 H20 N2 O3 S
• Name: (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
• PDB chain: 8ev1 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ev1 Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors.
• Resolution: 1.83 Å
• Binding residue (original residue number in PDB): M343 T347 E353 M421 M528
• Binding residue (residue number reindexed from 1): M38 T42 E48 M116 M218
• Annotation score: 1

External links

• PDB: RCSB:8ev1, PDBe:8ev1, PDBj:8ev1
• PDBsum: 8ev1
• PubMed: 36516582
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)