Structure of PDB 4r5g Chain B Binding Site BS01

Receptor Information

>4r5g Chain B (length=209) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MHHHHHHIEGRVLLLDVTPLSLGIETMGGVMTTLIAKNTTIPTKHSQVFS
TAEDNQSAVTIHVLQGERKRAADNKSLGQFNLDGINPAPRGMPQIEVTFD
IDADGILHVSAKDKNSGKEQKITIKASSGLNEDEIQKMVRDAEANAEADR
KFEELVQTRNQGDHLLHSTRKQVEEDDKTAIESALTALETALKGKAAIEA
KMQELAQVS

Ligand information

Ligand ID

3JE

InChI

InChI=1S/C26H20P/c1-5-13-23(14-6-1)21-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H/q+1

InChIKey

ASHQSKHFJGRKOP-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.7.6	c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4
ACDLabs 12.01	C(#C[P+](c1ccccc1)(c2ccccc2)c3ccccc3)c4ccccc4

Formula

C26 H20 P

Name

triphenyl(phenylethynyl)phosphonium

PDB chain

4r5g Chain B Residue 701 [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	4r5g Structural Basis for the Inhibition of HSP70 and DnaK Chaperones by Small-Molecule Targeting of a C-Terminal Allosteric Pocket.
Resolution	3.4501 Å
Binding residue (original residue number in PDB)	L392 T395 P396 L399 A503 S504
Binding residue (residue number reindexed from 1)	L15 T18 P19 L22 A126 S127
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.22,Kd=6.0uM

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0005524	ATP binding
GO:0140662	ATP-dependent protein folding chaperone

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Molecular Function

External links

PDB	RCSB:4r5g, PDBe:4r5g, PDBj:4r5g
PDBsum	4r5g
PubMed	25148104
UniProt	P0A6Y8\|DNAK_ECOLI Chaperone protein DnaK (Gene Name=dnaK)

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