Structure of PDB 5stp Chain B Binding Site BS01

Receptor Information

>5stp 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

WA0

InChI

InChI=1S/C11H13N3/c12-10(8-11-13-6-7-14-11)9-4-2-1-3-5-9/h1-7,10H,8,12H2,(H,13,14)/t10-/m1/s1

InChIKey

UILZJHCFDFUHKX-SNVBAGLBSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@@H](Cc2[nH]ccn2)N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(Cc2[nH]ccn2)N
ACDLabs 12.01	NC(Cc1ncc[NH]1)c1ccccc1
CACTVS 3.385	N[C@H](Cc1[nH]ccn1)c2ccccc2
CACTVS 3.385	N[CH](Cc1[nH]ccn1)c2ccccc2

Formula

C11 H13 N3

Name

(1R)-2-(1H-imidazol-2-yl)-1-phenylethan-1-amine

PDB chain

5stp Chain B Residue 401 [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	5stp Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
Resolution	1.51 Å
Binding residue (original residue number in PDB)	K125 F214 G222 E223
Binding residue (residue number reindexed from 1)	K125 F197 G205 E206
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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