Structure of PDB 7fog Chain B Binding Site BS01

Receptor Information

>7fog 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

W5Q

InChI

InChI=1S/C12H16F2N2O/c1-3-15-12(17)7-16-8(2)10-5-4-9(13)6-11(10)14/h4-6,8,16H,3,7H2,1-2H3,(H,15,17)/t8-/m0/s1

InChIKey

MBDHDPFJMNIJOR-QMMMGPOBSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNC(=O)CN[C@@H](C)c1ccc(cc1F)F
CACTVS 3.385	CCNC(=O)CN[C@@H](C)c1ccc(F)cc1F
OpenEye OEToolkits 2.0.7	CCNC(=O)CNC(C)c1ccc(cc1F)F
CACTVS 3.385	CCNC(=O)CN[CH](C)c1ccc(F)cc1F
ACDLabs 12.01	Fc1cc(F)ccc1C(C)NCC(=O)NCC

Formula

C12 H16 F2 N2 O

Name

N~2~-[(1S)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide

PDB chain

7fog 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	7fog Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
Resolution	1.41 Å
Binding residue (original residue number in PDB)	T7 Y68 E83 F96
Binding residue (residue number reindexed from 1)	T7 Y68 E83 F96
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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