Structure of PDB 6n3z Chain A Binding Site BS01

Receptor Information

>6n3z Chain A (length=336) Species: 334564 (Trichoderma reesei QM9414)

MDTSKLKPNDPRVKYETKQIRGKTYSYILGEPAGPKLETVVLVHGWPDMA
FGWRHQIPYLMSLGFQVVAPNMLGYAGTDAPRDLSQFTLKSVSADIAELA
RSFVGQDGQIVLGGHDWGGAVVWRTAYYHPELVKAVFSVCTPLHPLSAEY
KPLEDIVAAGHMLNFKYQLQLKGPDVEARIQGKDMLRRFFRAMFGGRGPN
GEAGFSTSDGVHFDVLDKIGAPPLLDEQELEYYVEQYALQEAPELRGPLN
WYRTRELNAKDEMDRAKNGPPLRFEMPALFVAASKDNALPPAMSKGMDAF
YKDLTRAEVDATHWALTQAGDEVNRVIGEWLNKALG

Ligand information

• Ligand ID: KC4
• InChI: InChI=1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15-,18-
• InChIKey: JNPWHXLRBKEIPP-RZDIXWSQSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
  CACTVS 3.385: CNC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
  CACTVS 3.385: CNC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
  ACDLabs 12.01: C2(CCC(NC(=O)Nc1ccc(cc1)OC(F)(F)F)CC2)Oc3ccc(C(NC)=O)cc3
• Formula: C22 H24 F3 N3 O4
• Name: N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide
• ChEMBL: CHEMBL2397138
• PDB chain: 6n3z Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6n3z The molecular structure of an epoxide hydrolase from Trichoderma reesei in complex with urea or amide-based inhibitors.
• Resolution: 2.238 Å
• Binding residue (original residue number in PDB): W46 D116 W117 H144 Y167 F205 Y252 A288
• Binding residue (residue number reindexed from 1): W46 D116 W117 H144 Y167 F205 Y252 A288
• Annotation score: 1
• Binding affinity: MOAD: ic50=259.3nM
  PDBbind-CN: -logKd/Ki=6.59,IC50=259.3nM

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:6n3z, PDBe:6n3z, PDBj:6n3z
• PDBsum: 6n3z
• PubMed: 30771398
• UniProt: G0R7E2