Structure of PDB 9f5f Chain A Binding Site BS01

Receptor Information
>9f5f 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 IDW0J
InChIInChI=1S/C10H16N4/c1-11-9-4-3-7-14(8-9)10-5-2-6-12-13-10/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-/m1/s1
InChIKeyQLSDWIHANVSIEK-SECBINFHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N1(CCCC(C1)NC)c2nnccc2
OpenEye OEToolkits 2.0.7CNC1CCCN(C1)c2cccnn2
CACTVS 3.385CN[CH]1CCCN(C1)c2cccnn2
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN[C@@H]1CCCN(C1)c2cccnn2
FormulaC10 H16 N4
Name(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine
ChEMBL
DrugBank
ZINCZINC000053205008
PDB chain9f5f 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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PDB9f5f 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)		F108 F148 F150 R178
Binding residue
(residue number reindexed from 1)		F93 F133 F135 R163
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:9f5f, PDBe:9f5f, PDBj:9f5f
PDBsum9f5f
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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