Structure of PDB 8wtx Chain A Binding Site BS01

Receptor Information

>8wtx Chain A (length=536) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALG
QYNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFSSF
TLNLPWTDCGHTWNSPNCTDPKKYKFTPAAEFYERGVLHLHESSGIHDIG
LPQWQLLLCLMVVVIVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHG
VTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFAS
YNKFDNNCYRDALLTSSINCITSFVSGFAIFSILGYMAHEHKVNIEDVAT
EGAGLVFILYPEAISTLSGSTFWAVVFFVMLLALGLDSSMGGMEAVITGL
ADDFQVLKRHRKLFTFGVTFSTFLLALFCITKGGIYVLTLLDTFAAGTSI
LFAVLMEAIGVSWFYGVDRFSNDIQQMMGFRPGLYWRLCWKFVSPAFLLF
VVVVSIINFKPLTYDDYIFPPWANWVGWGIALSSMVLVPIYVIYKFLSTQ
GSLWERLAYGITPENEHHLVAQRDIRQFQLQHWLAI

Ligand information

Ligand ID

Y60

InChI

InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1

InChIKey

SNPPWIUOZRMYNY-SECBINFHSA-N

SMILES

Software	SMILES
CACTVS 3.385	C[CH](NC(C)(C)C)C(=O)c1cccc(Cl)c1
CACTVS 3.385	C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7	CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)c1cccc(c1)Cl)NC(C)(C)C

Formula

C13 H18 Cl N O

Name

(2~{R})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one

ChEMBL

DrugBank

ZINC

PDB chain

8wtx Chain A Residue 701 [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	8wtx Transport and inhibition mechanisms of the human noradrenaline transporter.
Resolution	2.9 Å
Binding residue (original residue number in PDB)	D75 F323 V325 S419
Binding residue (residue number reindexed from 1)	D8 F242 V244 S338
Annotation score	1

External links

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

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