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BioLiP

Structure of PDB 9f4w Chain A Binding Site BS01

Receptor Information
>9f4w Chain A (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRG
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSHLTVKKIFVGGIKED
TEEHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQ
KYHTVNGHNCEVRKAL
Ligand information
Ligand IDO0M
InChIInChI=1S/C15H23NO/c1-12(2)14-5-3-13(4-6-14)11-16-9-7-15(17)8-10-16/h3-6,12,15,17H,7-11H2,1-2H3
InChIKeyCFAILTWQQPILFW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1ccc(CN2CCC(O)CC2)cc1
ACDLabs 12.01c1c(C(C)C)ccc(c1)CN2CCC(O)CC2
OpenEye OEToolkits 2.0.6CC(C)c1ccc(cc1)CN2CCC(CC2)O
FormulaC15 H23 N O
Name1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol
ChEMBL
DrugBank
ZINCZINC000000239622
PDB chain9f4w Chain A Residue 201 [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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PDB9f4w Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F17 M46 F57 G58
Binding residue
(residue number reindexed from 1)		F11 M40 F51 G52
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003723 RNA binding

View graph for
Molecular Function
External links
PDB RCSB:9f4w, PDBe:9f4w, PDBj:9f4w
PDBsum9f4w
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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