Structure of PDB 6tw9 Chain A Binding Site BS01

Receptor Information
>6tw9 Chain A (length=224) 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
QQKLAKHLADLHRLANLYDIAVFVTNQVILAHSATLRVYLRKGKGGKRIA
RLIDAPHLPEGEAVFSITEKGIED
Ligand information
Ligand IDO08
InChIInChI=1S/C26H26ClFN4O5/c1-14(19-6-5-18(37-2)11-20(19)27)30-26(36)23-10-17(33)13-32(23)24(34)12-29-25(35)22-7-3-15-9-16(28)4-8-21(15)31-22/h3-9,11,14,17,23,33H,10,12-13H2,1-2H3,(H,29,35)(H,30,36)/t14-,17+,23-/m0/s1
InChIKeyPMUWBFKMLGLUTF-KNUWZQJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(cc1Cl)OC)NC(=O)[C@@H]2C[C@H](CN2C(=O)CNC(=O)c3ccc4cc(ccc4n3)F)O
CACTVS 3.385COc1ccc([CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)CNC(=O)c3ccc4cc(F)ccc4n3)c(Cl)c1
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1Cl)OC)NC(=O)C2CC(CN2C(=O)CNC(=O)c3ccc4cc(ccc4n3)F)O
CACTVS 3.385COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)c3ccc4cc(F)ccc4n3)c(Cl)c1
FormulaC26 H26 Cl F N4 O5
Name~{N}-[2-[(2~{S},4~{R})-2-[[(1~{S})-1-(2-chloranyl-4-methoxy-phenyl)ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-fluoranyl-quinoline-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6tw9 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6tw9 A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		M169 I171 F177 P179 L197 A201 Y202 A203 A218
Binding residue
(residue number reindexed from 1)		M62 I64 F70 P72 L90 A94 Y95 A96 A111
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:6tw9, PDBe:6tw9, PDBj:6tw9
PDBsum6tw9
PubMed33662256
UniProtO74036|RADA_PYRFU DNA repair and recombination protein RadA (Gene Name=radA)

[Back to BioLiP]