Structure of PDB 5nv2 Chain A Binding Site BS01

Receptor Information
>5nv2 Chain A (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEYQDGKEFGIGDLVWGKIKGFSWWPAMVVSWKATSKRQAMSGMRWVQWF
GDGKFSEVSADKLVALGLFSQHFNLATFNKLVSYRKAMYHALEKARVRAG
KTFPSSLEDQLKPMLEWAHGGFKPTGIEGLKPN
Ligand information
Ligand ID9AE
InChIInChI=1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyNKGYBXHAQAKSSG-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CCC[C@H](C)NC(C)C
OpenEye OEToolkits 2.0.6C[C@@H](CCCC(C)C)NC(C)C
CACTVS 3.385CC(C)CCC[CH](C)NC(C)C
OpenEye OEToolkits 2.0.6CC(C)CCCC(C)NC(C)C
FormulaC11 H25 N
Name(2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine
ChEMBL
DrugBank
ZINCZINC000002020019
PDB chain5nv2 Chain A Residue 401 [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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PDB5nv2 Targeting PWWP domain of DNA methyltransferase 3B for epigenetic cancer therapy: Identification and structural characterization of new potential protein-protein interaction inhibitors
Resolution2.029 Å
Binding residue
(original residue number in PDB)		I233 F236 W239 D266
Binding residue
(residue number reindexed from 1)		I19 F22 W25 D52
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.37: DNA (cytosine-5-)-methyltransferase.
External links
PDB RCSB:5nv2, PDBe:5nv2, PDBj:5nv2
PDBsum5nv2
PubMed
UniProtQ9UBC3|DNM3B_HUMAN DNA (cytosine-5)-methyltransferase 3B (Gene Name=DNMT3B)

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