Structure of PDB 5stl Chain B Binding Site BS01

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 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	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)	P5 T7 Y68 Q70 E83 I92
Binding residue (residue number reindexed from 1)	P5 T7 Y68 Q70 E83 I92
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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