Structure of PDB 6xtw Chain A Binding Site BS01

Receptor Information
>6xtw Chain A (length=225) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPE
EGGLNGKAMYIDTEGTFRPERLLEIAQNRGLSGSDVLDNVAYARAFNSNH
QMLLVQQASDMMVELLNTDRPYKLLIVDSLTSHFRSEYIGRGALAERQQK
LAKHLADLHRLANLYDIAVFVTNQVQANHILAHSATLRVYLRKGKGGKRI
ARLIDAPHLPEGEAVFSITEKGIED
Ligand information
Ligand IDNZW
InChIInChI=1S/C26H28N4O4/c1-17(18-9-12-20(34-2)13-10-18)28-26(33)23-8-5-15-30(23)24(31)16-27-25(32)22-14-11-19-6-3-4-7-21(19)29-22/h3-4,6-7,9-14,17,23H,5,8,15-16H2,1-2H3,(H,27,32)(H,28,33)/t17-,23-/m0/s1
InChIKeyIDGCNZPXOHCQRJ-SBUREZEXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(cc1)OC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
CACTVS 3.385COc1ccc(cc1)[CH](C)NC(=O)[CH]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
CACTVS 3.385COc1ccc(cc1)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)OC)NC(=O)C2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
FormulaC26 H28 N4 O4
Name~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6xtw Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xtw A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		M169 I171 P179 A201 Y202 A203 L214 M221
Binding residue
(residue number reindexed from 1)		M59 I61 P69 A91 Y92 A93 L104 M111
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6xtw, PDBe:6xtw, PDBj:6xtw
PDBsum6xtw
PubMed33662256
UniProtO74036|RADA_PYRFU DNA repair and recombination protein RadA (Gene Name=radA)

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