Structure of PDB 4qqd Chain A Binding Site BS02

Receptor Information
>4qqd Chain A (length=134) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLYKVNEYVDARDTNMGAWFEAQVVRVTRKEEDVIYHVKYDDYPENGVVQ
MNSRDVRARARTIIKWQDLEVGQVVMLNYNPDNPKERGFWYDAEISRKRE
TRTARELYANVVLGDDSLNDCRIIFVDEVFKIER
Ligand information
Ligand ID36X
InChIInChI=1S/C12H16N2/c1-14-10-6-2-4-8(10)12(13)9-5-3-7-11(9)14/h13H,2-7H2,1H3
InChIKeyYOQONBCCIYETRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CN1C2=C(CCC2)C(=N)C3=C1CCC3
ACDLabs 12.01[N@H]=C1C3=C(N(C2=C1CCC2)C)CCC3
FormulaC12 H16 N2
Name4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine
ChEMBL
DrugBank
ZINCZINC000000484731
PDB chain4qqd Chain A Residue 302 [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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PDB4qqd A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		M148 F152 Y188
Binding residue
(residue number reindexed from 1)		M16 F20 Y40
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4qqd, PDBe:4qqd, PDBj:4qqd
PDBsum4qqd
PubMed36114190
UniProtQ96T88|UHRF1_HUMAN E3 ubiquitin-protein ligase UHRF1 (Gene Name=UHRF1)

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