Structure of PDB 6nfl Chain A Binding Site BS01

Receptor Information
>6nfl Chain A (length=182) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYLMDPDTFTSNFNNDPLVLRRRQTYLCYEVERLDNGTSVKMDQHMGFLC
NESGRHAELRFLDLVPSLQLDPAQIYRVTWFISWSPCFSWGCAGEVRAFL
QENTHVRLRIKAARIYDDQGRCQEALQMLRDAGAQVSIMTYDEFEYCWDT
FVYRQGCPFQPWDGLEEHSQALSGRLRAILQL
Ligand information
Ligand IDL60
InChIInChI=1S/C4H8N2O/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
InChIKeyNQPJDJVGBDHCAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NCCCN1
OpenEye OEToolkits 2.0.6C1CNC(=O)NC1
FormulaC4 H8 N2 O
Name1,3-diazinan-2-one
ChEMBLCHEMBL12593
DrugBank
ZINCZINC000001577583
PDB chain6nfl Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nfl Active site plasticity and possible modes of chemical inhibition of the human DNA deaminase APOBEC3B
Resolution1.731 Å
Binding residue
(original residue number in PDB)		R210 R211 Q213 T214 N240 W281 F285
Binding residue
(residue number reindexed from 1)		R21 R22 Q24 T25 N51 W84 F88
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.4.38: single-stranded DNA cytosine deaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:6nfl, PDBe:6nfl, PDBj:6nfl
PDBsum6nfl
PubMed
UniProtQ9UH17|ABC3B_HUMAN DNA dC->dU-editing enzyme APOBEC-3B (Gene Name=APOBEC3B)

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