Structure of PDB 5stj Chain B Binding Site BS02

Receptor Information

>5stj Chain B (length=300) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHAD
NSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQ
MMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQEN
ELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNS
SNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEI
LYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL

Ligand information

Ligand ID

W8F

InChI

InChI=1S/C9H13NO/c1-7-3-4-8(6-10)5-9(7)11-2/h3-5H,6,10H2,1-2H3

InChIKey

IGAKDRWFTAVNCF-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1cc(CN)ccc1C
ACDLabs 12.01 OpenEye OEToolkits 2.0.7	Cc1ccc(cc1OC)CN

Formula

C9 H13 N O

Name

1-(3-methoxy-4-methylphenyl)methanamine

PDB chain

5stj Chain B Residue 402 [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	5stj Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
Resolution	1.76 Å
Binding residue (original residue number in PDB)	K128 N177 T179 F214 N219 E223
Binding residue (residue number reindexed from 1)	K128 N160 T162 F197 N202 E206
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5stj, PDBe:5stj, PDBj:5stj
PDBsum	5stj
PubMed	36260741
UniProt	P32357\|AAR2_YEAST A1 cistron-splicing factor AAR2 (Gene Name=AAR2)

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