Structure of PDB 8wty Chain A Binding Site BS01

Receptor Information

>8wty Chain A (length=540) Species: 9606 (Homo sapiens)

FLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMEL
ALGQYNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLF
SSFTLNLPWTDCGHTWNSPNCTDPKSKYKFTPAAEFYERGVLHLHESSGI
HDIGLPQWQLLLCLMVVVIVLYFSLWKGVKTSGKVVWITATLPYFVLFVL
LVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLI
AFASYNKFDNNCYRDALLTSSINCITSFVSGFAIFSILGYMAHEHKVNIE
DVATEGAGLVFILYPEAISTLSGSTFWAVVFFVMLLALGLDSSMGGMEAV
ITGLADDFQVLKRHRKLFTFGVTFSTFLLALFCITKGGIYVLTLLDTFAA
GTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFRPGLYWRLCWKFVSPA
FLLFVVVVSIINFKPLTYDDYIFPPWANWVGWGIALSSMVLVPIYVIYKF
LSTQGSLWERLAYGITPENEHHLVAQRDIRQFQLQHWLAI

Ligand information

• Ligand ID: XEF
• InChI: InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
• InChIKey: MVWVFYHBGMAFLY-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)c(ns2)N3CCN(CC3)CCc4cc5c(cc4Cl)NC(=O)C5
  CACTVS 3.385: Clc1cc2NC(=O)Cc2cc1CCN3CCN(CC3)c4nsc5ccccc45
• Formula: C21 H21 Cl N4 O S
• Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloranyl-1,3-dihydroindol-2-one
• PDB chain: 8wty Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8wty Transport and inhibition mechanisms of the human noradrenaline transporter.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): F72 V148 G149 Y152 F317 G320 F323 S419
• Binding residue (residue number reindexed from 1): F8 V84 G85 Y88 F240 G243 F246 S342
• Annotation score: 1

External links

• PDB: RCSB:8wty, PDBe:8wty, PDBj:8wty
• PDBsum: 8wty
• PubMed: 39085602
• UniProt: P23975|SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Gene Name=SLC6A2)