Structure of PDB 8wtw Chain A Binding Site BS02

Receptor Information

>8wtw Chain A (length=551) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PRETWGKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLII
AGMPLFYMELALGQYNREGAATVWKICPFFKGVGYAVILIALYVGFYYNV
IIAWSLYYLFSSFTLNLPWTDCGHTWNSPNCTDPKYSKYKFTPAAEFYER
GVLHLHESSGIHDIGLPQWQLLLCLMVVVIVLYFSLWKGVKTSGKVVWIT
ATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIF
FSLGAGFGVLIAFASYNKFDNNCYRDALLTSSINCITSFVSGFAIFSILG
YMAHEHKVNIEDVATEGAGLVFILYPEAISTLSGSTFWAVVFFVMLLALG
LDSSMGGMEAVITGLADDFQVLKRHRKLFTFGVTFSTFLLALFCITKGGI
YVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFRPGLY
WRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYIFPPWANWVGWGIALSSM
VLVPIYVIYKFLSTQGSLWERLAYGITPENEHHLVAQRDIRQFQLQHWLA
I

Ligand information

Ligand ID

0A1

InChI

InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

InChIKey

GEYBMYRBIABFTA-VIFPVBQESA-N

SMILES

Software	SMILES
CACTVS 3.341	COc1ccc(C[C@H](N)C(O)=O)cc1
ACDLabs 10.04	O=C(O)C(N)Cc1ccc(OC)cc1
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)C[C@@H](C(=O)O)N
CACTVS 3.341	COc1ccc(C[CH](N)C(O)=O)cc1

Formula

C10 H13 N O3

Name

O-methyl-L-tyrosine

PDB chain

8wtw Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8wtw Transport and inhibition mechanisms of the human noradrenaline transporter.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	R81 F317 F323
Binding residue (residue number reindexed from 1)	R27 F251 F257
Annotation score	1

External links

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

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