Structure of PDB 6n5f Chain A Binding Site BS01

Receptor Information

>6n5f Chain A (length=336) Species: 334564 (Trichoderma reesei QM9414)

MDTSKLKPNDPRVKYETKQIRGKTYSYILGEPAGPKLETVVLVHGWPDMA
FGWRHQIPYLMSLGFQVVAPNMLGYAGTDAPRDLSQFTLKSVSADIAELA
RSFVGQDGQIVLGGHDWGGAVVWRTAYYHPELVKAVFSVCTPLHPLSAEY
KPLEDIVAAGHMLNFKYQLQLKGPDVEARIQGKDMLRRFFRAMFGGRGPN
GEAGFSTSDGVHFDVLDKIGAPPLLDEQELEYYVEQYALQEAPELRGPLN
WYRTRELNAKDEMDRAKNGPPLRFEMPALFVAASKDNALPPAMSKGMDAF
YKDLTRAEVDATHWALTQAGDEVNRVIGEWLNKALG

Ligand information

• Ligand ID: KJ1
• InChI: InChI=1S/C17H34N2O2/c1-2-3-4-5-8-11-14-17(21)19-15-12-9-6-7-10-13-16(18)20/h2-15H2,1H3,(H2,18,20)(H,19,21)
• InChIKey: SKOHWEXHBDBESR-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCCCCCCCC(=O)NCCCCCCCC(=O)N
  CACTVS 3.385: CCCCCCCCC(=O)NCCCCCCCC(N)=O
  ACDLabs 12.01: C(CNC(CCCCCCCC)=O)CCCCCC(=O)N
• Formula: C17 H34 N2 O2
• Name: N-(8-amino-8-oxooctyl)nonanamide
• PDB chain: 6n5f Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6n5f The molecular structure of an epoxide hydrolase from Trichoderma reesei in complex with urea or amide-based inhibitors.
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): D116 W117 Y167 M193 Y252 H313
• Binding residue (residue number reindexed from 1): D116 W117 Y167 M193 Y252 H313
• Annotation score: 1
• Binding affinity: MOAD: ic50=138.8nM
  PDBbind-CN: -logKd/Ki=6.86,IC50=138.8nM

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004301 epoxide hydrolase activity
• GO:0016787 hydrolase activity

External links

• PDB: RCSB:6n5f, PDBe:6n5f, PDBj:6n5f
• PDBsum: 6n5f
• PubMed: 30771398
• UniProt: G0R7E2