Structure of PDB 9f4x Chain A Binding Site BS01

Receptor Information
>9f4x Chain A (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRGF
GFVTYATVEEVDAAMNARPHKVDGRVVEPKRALTVKKIFVGGIKEDTEEH
HLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQKYHT
VNGHNCEVRKAL
Ligand information
Ligand IDHWH
InChIInChI=1S/C12H13FN2O/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)
InChIKeyUDLASALUJLTGJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)NCCc1c[nH]c2c1cc(cc2)F
CACTVS 3.385CC(=O)NCCc1c[nH]c2ccc(F)cc12
FormulaC12 H13 F N2 O
Name~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide
ChEMBLCHEMBL284521
DrugBank
ZINCZINC000000077351
PDB chain9f4x Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9f4x 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 F59
Binding residue
(residue number reindexed from 1)		F10 M39 F50 G51 F52
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:9f4x, PDBe:9f4x, PDBj:9f4x
PDBsum9f4x
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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