Structure of PDB 9f4y Chain A Binding Site BS01

Receptor Information
>9f4y 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 IDW0S
InChIInChI=1S/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3
InChIKeyYUPUSBMJCFBHAP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(N)c1cc(c(c(c1)OC)OC)OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)CN
CACTVS 3.385COc1cc(CN)cc(OC)c1OC
FormulaC10 H15 N O3
Name1-(3,4,5-trimethoxyphenyl)methanamine
ChEMBL
DrugBank
ZINCZINC000000389604
PDB chain9f4y 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB9f4y Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution1.4 Å
Binding residue
(original residue number in PDB)		F17 F57 K87 H101
Binding residue
(residue number reindexed from 1)		F11 F51 K81 H86
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:9f4y, PDBe:9f4y, PDBj:9f4y
PDBsum9f4y
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

[Back to BioLiP]