Structure of PDB 9f5g Chain A Binding Site BS01

Receptor Information
>9f5g 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 IDZ9I
InChIInChI=1S/C6H14N2O2S/c1-11(9,10)8-4-2-3-6(8)5-7/h6H,2-5,7H2,1H3/t6-/m1/s1
InChIKeyRYZYXPKYSJEBDD-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)N1CCCC1CN
OpenEye OEToolkits 2.0.7CS(=O)(=O)N1CCC[C@@H]1CN
CACTVS 3.385C[S](=O)(=O)N1CCC[C@@H]1CN
ACDLabs 12.01NCC1CCCN1S(=O)(C)=O
CACTVS 3.385C[S](=O)(=O)N1CCC[CH]1CN
FormulaC6 H14 N2 O2 S
Name1-[(2R)-1-(methanesulfonyl)pyrrolidin-2-yl]methanamine
ChEMBL
DrugBank
ZINCZINC000082591546
PDB chain9f5g 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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PDB9f5g Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H33 W37 H77 K78
Binding residue
(residue number reindexed from 1)		H27 W31 H71 K72
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:9f5g, PDBe:9f5g, PDBj:9f5g
PDBsum9f5g
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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