Structure of PDB 4qq6 Chain A Binding Site BS01

Receptor Information
>4qq6 Chain A (length=58) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQWKVGDKCSAIWSEDGCIYPATIASIDFKRETCVVVYTGYGNREEQNLS
DLLSPICE
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 chain4qq6 Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qq6 A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		W102 Y109 Y127 Y130 N132
Binding residue
(residue number reindexed from 1)		W13 Y20 Y38 Y41 N43
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006397 mRNA processing
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qq6, PDBe:4qq6, PDBj:4qq6
PDBsum4qq6
PubMed36114190
UniProtQ16637|SMN_HUMAN Survival motor neuron protein (Gene Name=SMN1)

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