Structure of PDB 7fkz Chain B Binding Site BS01

Receptor Information

>7fkz 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

VL8

InChI

InChI=1S/C11H13Cl2NO2/c1-3-10(11(15)14-2)16-7-4-5-8(12)9(13)6-7/h4-6,10H,3H2,1-2H3,(H,14,15)/t10-/m1/s1

InChIKey

CWZMYVACWFQQKV-SNVBAGLBSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(C(=O)NC)Oc1ccc(c(c1)Cl)Cl
CACTVS 3.385	CC[CH](Oc1ccc(Cl)c(Cl)c1)C(=O)NC
OpenEye OEToolkits 2.0.7	CC[C@H](C(=O)NC)Oc1ccc(c(c1)Cl)Cl
CACTVS 3.385	CC[C@@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC
ACDLabs 12.01	Clc1ccc(OC(CC)C(=O)NC)cc1Cl

Formula

C11 H13 Cl2 N O2

Name

(2R)-2-(3,4-dichlorophenoxy)-N-methylbutanamide

PDB chain

7fkz 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	7fkz Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
Resolution	1.58 Å
Binding residue (original residue number in PDB)	P5 Y68 E83 F89 I92
Binding residue (residue number reindexed from 1)	P5 Y68 E83 F89 I92
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7fkz, PDBe:7fkz, PDBj:7fkz
PDBsum	7fkz
PubMed	36260741
UniProt	P32357\|AAR2_YEAST A1 cistron-splicing factor AAR2 (Gene Name=AAR2)

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