Structure of PDB 9f7f Chain A Binding Site BS01

Receptor Information

>9f7f Chain A (length=165) Species: 9606 (Homo sapiens)

PKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRG
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSRTVKKIFVGGIKEDT
EEHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQK
YHTVNGHNCEVRKAL

Ligand information

• Ligand ID: WNM
• InChI: InChI=1S/C10H14N2O2S/c11-9-6-7-12(8-9)15(13,14)10-4-2-1-3-5-10/h1-5,9H,6-8,11H2/t9-/m0/s1
• InChIKey: ABNRKDROCBKFEH-VIFPVBQESA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)S(=O)(=O)N2CC[C@@H](C2)N
  CACTVS 3.385: N[CH]1CCN(C1)[S](=O)(=O)c2ccccc2
  CACTVS 3.385: N[C@H]1CCN(C1)[S](=O)(=O)c2ccccc2
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)S(=O)(=O)N2CCC(C2)N
  ACDLabs 12.01: c2(S(N1CCC(N)C1)(=O)=O)ccccc2
• Formula: C10 H14 N2 O2 S
• Name: (3S)-1-(phenylsulfonyl)pyrrolidin-3-amine
• ChEMBL: CHEMBL4538484
• ZINC: ZINC000045949365
• PDB chain: 9f7f Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9f7f Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): P10 Q12 L13 R92
• Binding residue (residue number reindexed from 1): P4 Q6 L7 R86
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003676 nucleic acid binding
• GO:0003723 RNA binding

External links

• PDB: RCSB:9f7f, PDBe:9f7f, PDBj:9f7f
• PDBsum: 9f7f
• UniProt: P09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)