Structure of PDB 5stl Chain B Binding Site BS02

Receptor Information

>5stl 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

W9E

InChI

InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)

InChIKey

QCVFLUSIBKAKPC-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=N)NO)C(F)(F)F
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc(cc1)C(F)(F)F)/NO
CACTVS 3.385	ONC(=N)c1ccc(cc1)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)C(=N)NO

Formula

C8 H7 F3 N2 O

Name

N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide

PDB chain

5stl 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	5stl 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)	V121 Q122 K125 I126 F214 N219 G222 E223 F226
Binding residue (residue number reindexed from 1)	V121 Q122 K125 I126 F197 N202 G205 E206 F209
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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