Structure of PDB 9f54 Chain A Binding Site BS01

Receptor Information

>9f54 Chain A (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRG
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAHLTVKKIFVGGIKEDTE
EHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQKY
HTVNGHNCEVRKAL

Ligand information

Ligand ID

K3Y

InChI

InChI=1S/C10H16N4O/c1-14-6-8(10(11)15)9(13-14)7-3-2-4-12-5-7/h6-7,12H,2-5H2,1H3,(H2,11,15)/t7-/m1/s1

InChIKey

PVGLDQISVNLVSL-SSDOTTSWSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cn1cc(C(N)=O)c(n1)[CH]2CCCNC2
OpenEye OEToolkits 2.0.6	Cn1cc(c(n1)[C@@H]2CCCNC2)C(=O)N
OpenEye OEToolkits 2.0.6	Cn1cc(c(n1)C2CCCNC2)C(=O)N
CACTVS 3.385	Cn1cc(C(N)=O)c(n1)[C@@H]2CCCNC2
ACDLabs 12.01	NC(=O)c2c(C1CCCNC1)nn(C)c2

Formula

C10 H16 N4 O

Name

1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide

PDB chain

9f54 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9f54 Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution	1.7 Å
Binding residue (original residue number in PDB)	T138 D139 R140 G143
Binding residue (residue number reindexed from 1)	T121 D122 R123 G126
Annotation score	1

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:9f54, PDBe:9f54, PDBj:9f54
PDBsum	9f54
PubMed
UniProt	P09651\|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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