Structure of PDB 5r85 Chain A Binding Site BS01

Receptor Information

>5r85 Chain A (length=152) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGE
ESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFV
FNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQF
VS

Ligand information

Ligand ID

S7A

InChI

InChI=1S/C7H11F3N2O/c8-7(9,10)5-6(13)12-3-1-11-2-4-12/h11H,1-5H2

InChIKey

RUISULBDMIMYAZ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	FC(F)(F)CC(=O)N1CCNCC1
OpenEye OEToolkits 2.0.6	C1CN(CCN1)C(=O)CC(F)(F)F

Formula

C7 H11 F3 N2 O

Name

3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one

PDB chain

5r85 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5r85 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
Resolution	1.44 Å
Binding residue (original residue number in PDB)	E25 L26 L80 Q81 L82
Binding residue (residue number reindexed from 1)	E25 L26 L80 Q81 L82
Annotation score	1

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0005125	cytokine activity

	Biological Process
GO:0006954	inflammatory response
GO:0006955	immune response

	Cellular Component
GO:0005615	extracellular space

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component

External links

PDB	RCSB:5r85, PDBe:5r85, PDBj:5r85
PDBsum	5r85
PubMed	32543856
UniProt	P01584\|IL1B_HUMAN Interleukin-1 beta (Gene Name=IL1B)

[Back to BioLiP]