Structure of PDB 5qy4 Chain B Binding Site BS01

Receptor Information

>5qy4 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

T9S

InChI

InChI=1S/C10H12N2O2/c1-2-14-10(13)12-6-8-3-4-11-5-9(8)7-12/h3-5H,2,6-7H2,1H3

InChIKey

NXDYQBHSITTWJS-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCOC(=O)N1Cc2ccncc2C1
ACDLabs 12.01	c21CN(Cc1cncc2)C(=O)OCC

Formula

C10 H12 N2 O2

Name

ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate

PDB chain

5qy4 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	5qy4 F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Resolution	1.57 Å
Binding residue (original residue number in PDB)	K125 I129 N219 G222 E223
Binding residue (residue number reindexed from 1)	K125 I129 N202 G205 E206
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5qy4, PDBe:5qy4, PDBj:5qy4
PDBsum	5qy4
PubMed	32413289
UniProt	P32357\|AAR2_YEAST A1 cistron-splicing factor AAR2 (Gene Name=AAR2)

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