Structure of PDB 8zp2 Chain A Binding Site BS01

Receptor Information

>8zp2 Chain A (length=555) Species: 9606 (Homo sapiens)

QPRETWGKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLI
IAGMPLFYMELALGQYNREGAATVWKICPFFKGVGYAVILIALYVGFYYN
VIIAWSLYYLFSSFTLNLPWTDCGHTWNSPNCTDPKLLKYSKYKFTPAAE
FYERGVLHLHESSGIHDIGLPQWQLLLCLMVVVIVLYFSLWKGVKTSGKV
VWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAA
TQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSSINCITSFVSGFAIF
SILGYMAHEHKVNIEDVATEGAGLVFILYPEAISTLSGSTFWAVVFFVML
LALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTFGVTFSTFLLALFCIT
KGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFR
PGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYIFPPWANWVGWGIA
LSSMVLVPIYVIYKFLSTQGSLWERLAYGITPENEHHLVAQRDIRQFQLQ
HWLAI

Ligand information

• Ligand ID: A1LX4
• InChI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
• InChIKey: VHGCDTVCOLNTBX-QGZVFWFLSA-N
• SMILES:
  CACTVS 3.385: CNCC[CH](Oc1ccccc1C)c2ccccc2
  CACTVS 3.385: CNCC[C@@H](Oc1ccccc1C)c2ccccc2
  OpenEye OEToolkits 2.0.7: Cc1ccccc1O[C@H](CCNC)c2ccccc2
  OpenEye OEToolkits 2.0.7: Cc1ccccc1OC(CCNC)c2ccccc2
• Formula: C17 H21 N O
• Name: (3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine;
  Atomoxetine
• PDB chain: 8zp2 Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8zp2 Mechanistic insights of substrate transport and inhibitor binding revealed by high-resolution structures of human norepinephrine transporter.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): F72 A73 V148 Y151 Y152 G320 F323 S419 G423 A477
• Binding residue (residue number reindexed from 1): F19 A20 V95 Y98 Y99 G258 F261 S357 G361 A415
• Annotation score: 1

External links

• PDB: RCSB:8zp2, PDBe:8zp2, PDBj:8zp2
• PDBsum: 8zp2
• PubMed: 39223283
• UniProt: P23975|SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Gene Name=SLC6A2)