Structure of PDB 6asc Chain B Binding Site BS03

Receptor Information

>6asc Chain B (length=321) Species: 243274 (Thermotoga maritima MSB8)

LKELKILHTSDWHLGVTSWTSSRPVDRREELKKALDKVVEEAEKREVDLI
LLTGDLLHSRNNPSVVALHDLLDYLKRMMRTAPVVVLPGNHDWKGLKLFG
NFVTSISSDITFVMSFEPVDVEAKRGQKVRILPFPYPDESEALRKNEGDF
RFFLESRLNKLYEEALKKEDFAIFMGHFTVEGLAGYAGIEQGREIIINRA
LIPSVVDYAALGHIHSFREIQKQPLTIYPGSLIRIDFGEEADEKGAVFVE
LKRGEPPRYERIDASPLPLKTLYYKKIDTSALKSIRDFCRNFPGYVRVVY
EEDSGILPDLMGEIDNLVKIE

Ligand information

• Ligand ID: BU7
• InChI: InChI=1S/C14H15NO2S2/c1-2-3-8-15-13(17)12(19-14(15)18)9-10-4-6-11(16)7-5-10/h4-7,9,16H,2-3,8H2,1H3/b12-9+
• InChIKey: WYSQOCWIYDTTJF-FMIVXFBMSA-N
• SMILES:
  CACTVS 3.385: CCCCN1C(=S)SC(=C/c2ccc(O)cc2)/C1=O
  OpenEye OEToolkits 2.0.6: CCCCN1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S
  OpenEye OEToolkits 2.0.6: CCCCN1C(=O)C(=Cc2ccc(cc2)O)SC1=S
  CACTVS 3.385: CCCCN1C(=S)SC(=Cc2ccc(O)cc2)C1=O
  ACDLabs 12.01: CCCCN2C(=O)/C(=C\c1ccc(cc1)O)SC2=S
• Formula: C14 H15 N O2 S2
• Name: (5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• ZINC: ZINC000004815953
• PDB chain: 6asc Chain B Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6asc Targeting Allostery with Avatars to Design Inhibitors Assessed by Cell Activity: Dissecting MRE11 Endo- and Exonuclease Activities.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): N64 P66 H94 W96 L99 F102 F115
• Binding residue (residue number reindexed from 1): N61 P63 H91 W93 L96 F99 F112
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.-.-

Gene Ontology

Molecular Function

• GO:0004519 endonuclease activity
• GO:0008408 3'-5' exonuclease activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0006259 DNA metabolic process

External links

• PDB: RCSB:6asc, PDBe:6asc, PDBj:6asc
• PDBsum: 6asc
• PubMed: 29523233
• UniProt: Q9X1X0|MRE11_THEMA DNA double-strand break repair protein Mre11 (Gene Name=mre11)