Structure of PDB 5r4w Chain A Binding Site BS01

Receptor Information

>5r4w Chain A (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYRTVIKEP
MDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRA
CALRDTAYAIIKEELDEDFEQLCEEIQESR

Ligand information

InChI=1S/C10H8F3NO3/c1-17-8(15)6-2-4-7(5-3-6)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)

MDDVOSSRTNAXHJ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	COC(=O)c1ccc(cc1)NC(=O)C(F)(F)F
ACDLabs 12.01	c1cc(ccc1NC(=O)C(F)(F)F)C(=O)OC
CACTVS 3.385	COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1

Formula

C10 H8 F3 N O3

Name

methyl 4-[(trifluoroacetyl)amino]benzoate

ZINC000000283931

PDB chain

5r4w Chain A Residue 1201 [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	5r4w XChem fragment screen
Resolution	1.47 Å
Binding residue (original residue number in PDB)	Y1063 N1064
Binding residue (residue number reindexed from 1)	Y85 N86
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5r4w, PDBe:5r4w, PDBj:5r4w
PDBsum	5r4w
PubMed
UniProt	Q6PL18\|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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