Structure of PDB 9f4v Chain A Binding Site BS01

Receptor Information
>9f4v Chain A (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRG
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVHLTVKKIFVGGIKEDT
EEHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQK
YHTVNGHNCEVRKAL
Ligand information
Ligand IDUQJ
InChIInChI=1S/C6H7F2N3O/c1-11-2-3(6(9)12)4(10-11)5(7)8/h2,5H,1H3,(H2,9,12)
InChIKeyXNXCINUKGNQCEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(C(N)=O)c(n1)C(F)F
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(F)F)C(=O)N
ACDLabs 12.01NC(=O)c1c(C(F)F)nn(c1)C
FormulaC6 H7 F2 N3 O
Name3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL4564314
DrugBank
ZINCZINC000083255316
PDB chain9f4v 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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PDB9f4v 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)		T103 K105 D155 H156
Binding residue
(residue number reindexed from 1)		T87 K89 D139 H140
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:9f4v, PDBe:9f4v, PDBj:9f4v
PDBsum9f4v
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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