Structure of PDB 6tw4 Chain A Binding Site BS02

Receptor Information

>6tw4 Chain A (length=226) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQL
PPEEGGLNGSAMYIDTENTFRPERLREIAQNRGLDPDEVLDNVAYARAFN
SNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAER
QQKLAKHLADLHRLANLYDIAVFVTNQVGHILAHSATLRVYLRKGKGGKR
IARLIDAPHLPEGEAVFSITEKGIED

Ligand information

Ligand ID

InChI

InChI=1S/Ca/q+2

InChIKey

BHPQYMZQTOCNFJ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[Ca++]
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Ca+2]

Formula

Name

CALCIUM ION

PDB chain

6tw4 Chain A Residue 402 [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	6tw4 A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death.
Resolution	1.73 Å
Binding residue (original residue number in PDB)	G141 G143 K144 T145 Q146
Binding residue (residue number reindexed from 1)	G34 G36 K37 T38 Q39
Annotation score	1

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0003677	DNA binding
GO:0003684	damaged DNA binding
GO:0005524	ATP binding
GO:0008094	ATP-dependent activity, acting on DNA
GO:0016887	ATP hydrolysis activity
GO:0140664	ATP-dependent DNA damage sensor activity

	Biological Process
GO:0006259	DNA metabolic process
GO:0006281	DNA repair
GO:0006310	DNA recombination

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Molecular Function

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Biological Process

External links

PDB	RCSB:6tw4, PDBe:6tw4, PDBj:6tw4
PDBsum	6tw4
PubMed	33662256
UniProt	O74036\|RADA_PYRFU DNA repair and recombination protein RadA (Gene Name=radA)

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