Structure of PDB 6n3k Chain A Binding Site BS01

Receptor Information

>6n3k Chain A (length=336) Species: 334564 (Trichoderma reesei QM9414)

MDTSKLKPNDPRVKYETKQIRGKTYSYILGEPAGPKLETVVLVHGWPDMA
FGWRHQIPYLMSLGFQVVAPNMLGYAGTDAPRDLSQFTLKSVSADIAELA
RSFVGQDGQIVLGGHDWGGAVVWRTAYYHPELVKAVFSVCTPLHPLSAEY
KPLEDIVAAGHMLNFKYQLQLKGPDVEARIQGKDMLRRFFRAMFGGRGPN
GEAGFSTSDGVHFDVLDKIGAPPLLDEQELEYYVEQYALQEAPELRGPLN
WYRTRELNAKDEMDRAKNGPPLRFEMPALFVAASKDNALPPAMSKGMDAF
YKDLTRAEVDATHWALTQAGDEVNRVIGEWLNKALG

Ligand information

• Ligand ID: K9V
• InChI: InChI=1S/C23H28F2N2O2/c24-21-9-4-10-22(25)20(21)16-29-19-13-11-18(12-14-19)27-23(28)26-15-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,18-19H,5,8,11-16H2,(H2,26,27,28)/t18-,19+
• InChIKey: YXIUOVJEXYHABJ-KDURUIRLSA-N
• SMILES:
  ACDLabs 12.01: c3ccc(CCCNC(=O)NC1CCC(CC1)OCc2c(F)cccc2F)cc3
  CACTVS 3.385: Fc1cccc(F)c1CO[CH]2CC[CH](CC2)NC(=O)NCCCc3ccccc3
  CACTVS 3.385: Fc1cccc(F)c1CO[C@@H]2CC[C@@H](CC2)NC(=O)NCCCc3ccccc3
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)CCCNC(=O)NC2CCC(CC2)OCc3c(cccc3F)F
• Formula: C23 H28 F2 N2 O2
• Name: N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpropyl)urea
• PDB chain: 6n3k Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6n3k The molecular structure of an epoxide hydrolase from Trichoderma reesei in complex with urea or amide-based inhibitors.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): W46 D116 W117 H144 F165 Y167 Q168 M193 Y252
• Binding residue (residue number reindexed from 1): W46 D116 W117 H144 F165 Y167 Q168 M193 Y252
• Annotation score: 1
• Binding affinity: MOAD: ic50=29nM
  PDBbind-CN: -logKd/Ki=7.54,IC50=29nM

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:6n3k, PDBe:6n3k, PDBj:6n3k
• PDBsum: 6n3k
• PubMed: 30771398
• UniProt: G0R7E2