Structure of PDB 8vl7 Chain A Binding Site BS01

Receptor Information
>8vl7 Chain A (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPMQTLIFFDMEATGLPFSQPKVTELCLLAVHRCALESPPTPPTVPPPPR
VVDKLSLCVAPGKACSPAASEITGLSTAVLAAHGRQCFDDNLANLLLAFL
RRQPQPWCLVAHNGDRYDFPLLQAELAMLGLTSALDGAFCVDSITALKAL
ERASSPSEHGPRKSYSLGSIYTRLYGQSPPDSHTAEGDVLALLSICQWRP
QALLRWVDAHARPFGTIRPMYG
Ligand information
Ligand IDA1ACJ
InChIInChI=1S/C17H15BrN4O6/c1-22-15(10-3-2-4-11(18)14(10)27-6-5-23)21-12(13(24)17(22)26)16(25)20-9-7-19-28-8-9/h2-4,7-8,23-24H,5-6H2,1H3,(H,20,25)
InChIKeyHNZOETDJOULZPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)C(=C(N=C1c2cccc(Br)c2OCCO)C(=O)Nc3conc3)O
OpenEye OEToolkits 2.0.7CN1C(=NC(=C(C1=O)O)C(=O)Nc2cnoc2)c3cccc(c3OCCO)Br
ACDLabs 12.01O=C(Nc1conc1)C=1N=C(c2cccc(Br)c2OCCO)N(C)C(=O)C=1O
FormulaC17 H15 Br N4 O6
Name(2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8vl7 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8vl7 Co-crystal structure of human TREX1 in complex with an inhibitor
Resolution1.88 Å
Binding residue
(original residue number in PDB)		D18 M19 E20 A21 L24 I84 Y129 L133 M232
Binding residue
(residue number reindexed from 1)		D10 M11 E12 A13 L16 I72 Y117 L121 M220
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.11.2: exodeoxyribonuclease III.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0008408 3'-5' exonuclease activity

View graph for
Molecular Function
External links
PDB RCSB:8vl7, PDBe:8vl7, PDBj:8vl7
PDBsum8vl7
PubMed
UniProtQ9NSU2|TREX1_HUMAN Three-prime repair exonuclease 1 (Gene Name=TREX1)

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