Structure of PDB 3rwr Chain J Binding Site BS01

Receptor Information

>3rwr Chain J (length=157) Species: 9606 (Homo sapiens)

MERKISRIHLVSEPSITHFLQVSWEKTLESGFVITLTDGHSAWTGTVSES
EISQEADDMAMEKGKYVGELRKALLSGAGPADVYTFNFSKESCYFFFEKN
LKDVSFRLGSFNLEKVENPAEVIRELICYCLDTIAENQAKNEHLQKENER
LLRDWND

Ligand information

• Ligand ID: TBR
• InChI: InChI=1S/12BrH.6Ta/h12*1H;;;;;;/q;;;;;;;;;;;;;;;;;+1/p-1
• InChIKey: YWYIQTPPCOBSGN-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.7.0: Br[Ta]123456Br[Ta]17891%10[Ta]22%11(Br7)[Ta]337%12%13([Ta]484([Ta]923(Br%11)(Br1)(Br4)(Br7)Br%12)(Br5)(Br%10)Br%13)Br6
  CACTVS 3.370: Br|1[Ta]|2|3|4|5|Br[Ta]|6|7|89%10|2|Br[Ta]|%11|%12|%13|%14|1|3|6Br|[Ta]|%15|%16|%17|7|%11(Br|[Ta]|%18|4|%12|%15(Br|%13)(Br|%14)|Br[Ta]|5|8|%16|%18(|Br9)(Br)Br|%17)|Br%10
• Formula: Br12 Ta6
• Name: HEXATANTALUM DODECABROMIDE;
  DODECABROMOHEXATANTALUM
• DrugBank: DB04119
• PDB chain: 3rwr Chain J Residue 164

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3rwr Structure of human XLF-XRCC4: assembly of a functional DNA repair complex
• Resolution: 3.943 Å
• Binding residue (original residue number in PDB): V33 V122 E125
• Binding residue (residue number reindexed from 1): V33 V122 E125
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003677 DNA binding

Biological Process

• GO:0006302 double-strand break repair
• GO:0006310 DNA recombination

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:3rwr, PDBe:3rwr, PDBj:3rwr
• PDBsum: 3rwr
• UniProt: Q13426|XRCC4_HUMAN DNA repair protein XRCC4 (Gene Name=XRCC4)