Structure of PDB 9f4f Chain A Binding Site BS01

Receptor Information
>9f4f Chain A (length=163) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRGF
GFVTYATVEEVDAAMNARPHKVDGRVVEPKRAHLTVKKIFVGGIKEDTEE
HHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQKYH
TVNGHNCEVRKAL
Ligand information
Ligand IDA1H9T
InChIInChI=1S/C9H6FN3OS/c10-7-4-2-1-3-6(7)8(14)12-9-13-11-5-15-9/h1-5H,(H,12,13,14)
InChIKeyPVIJYXUXYUQGKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)Nc2nncs2)F
CACTVS 3.385Fc1ccccc1C(=O)Nc2scnn2
FormulaC9 H6 F N3 O S
Name2-fluoranyl-~{N}-(1,3,4-thiadiazol-2-yl)benzamide;
2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain9f4f 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]
PDB9f4f 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)		E118 R122 I131 E132 V133 I134
Binding residue
(residue number reindexed from 1)		E100 R104 I113 E114 V115 I116
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:9f4f, PDBe:9f4f, PDBj:9f4f
PDBsum9f4f
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

[Back to BioLiP]