Structure of PDB 5xpi Chain A Binding Site BS01

Receptor Information
>5xpi Chain A (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WDETELGLYKVNEYVDARDTNMGAWFEAQVVRVTRKEDVIYHVKYDDYPE
NGVVQMNSRDVRARARTIIKWQDLEVGQVVMLNYNPDNPKERGFWYDAEI
SRKRETRTARELYANVVLGDDSLNDCRIIFVDEVFKIERP
Ligand information
Ligand ID8C3
InChIInChI=1S/C18H25N5O2S/c1-4-21(5-2)9-6-8-19-17(24)12-22-18(25)15-11-16-14(7-10-26-16)23(15)13(3)20-22/h7,10-11H,4-6,8-9,12H2,1-3H3,(H,19,24)
InChIKeyDRDIHUMOFDGYRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)CCCNC(=O)CN1N=C(C)n2c3ccsc3cc2C1=O
OpenEye OEToolkits 2.0.6CCN(CC)CCCNC(=O)CN1C(=O)c2cc3c(n2C(=N1)C)ccs3
FormulaC18 H25 N5 O2 S
NameN-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^2,6]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide
ChEMBLCHEMBL2141272
DrugBank
ZINCZINC000005108717
PDB chain5xpi 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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PDB5xpi Discovery of Small-Molecule Antagonists of the H3K9me3 Binding to UHRF1 Tandem Tudor Domain
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D145 M148 F152 Y188 Y191 N194 F237
Binding residue
(residue number reindexed from 1)		D19 M22 F26 Y45 Y48 N51 F94
Annotation score1
Binding affinityMOAD: Kd=5.2uM
PDBbind-CN: -logKd/Ki=5.28,Kd=5.2uM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:5xpi, PDBe:5xpi, PDBj:5xpi
PDBsum5xpi
PubMed29562800
UniProtQ96T88|UHRF1_HUMAN E3 ubiquitin-protein ligase UHRF1 (Gene Name=UHRF1)

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