Structure of PDB 6n5g Chain A Binding Site BS01

Receptor Information
>6n5g Chain A (length=336) Species: 334564 (Trichoderma reesei QM9414) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDTSKLKPNDPRVKYETKQIRGKTYSYILGEPAGPKLETVVLVHGWPDMA
FGWRHQIPYLMSLGFQVVAPNMLGYAGTDAPRDLSQFTLKSVSADIAELA
RSFVGQDGQIVLGGHDWGGAVVWRTAYYHPELVKAVFSVCTPLHPLSAEY
KPLEDIVAAGHMLNFKYQLQLKGPDVEARIQGKDMLRRFFRAMFGGRGPN
GEAGFSTSDGVHFDVLDKIGAPPLLDEQELEYYVEQYALQEAPELRGPLN
WYRTRELNAKDEMDRAKNGPPLRFEMPALFVAASKDNALPPAMSKGMDAF
YKDLTRAEVDATHWALTQAGDEVNRVIGEWLNKALG
Ligand information
Ligand IDKDS
InChIInChI=1S/C23H22F3N3O2/c24-23(25,26)31-20-7-5-19(6-8-20)28-22(30)29-11-9-16(10-12-29)13-17-14-18-3-1-2-4-21(18)27-15-17/h1-8,14-16H,9-13H2,(H,28,30)
InChIKeyQEMFEXNNXOLBRG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4c(ccc(NC(=O)N1CCC(CC1)Cc3cnc2ccccc2c3)c4)OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccc(NC(=O)N2CCC(CC2)Cc3cnc4ccccc4c3)cc1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)Nc4ccc(cc4)OC(F)(F)F
FormulaC23 H22 F3 N3 O2
Name4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6n5g Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6n5g The molecular structure of an epoxide hydrolase from Trichoderma reesei in complex with urea or amide-based inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W46 D116 W117 T141 H144 Y167 M193 F205 Y252 A288 L289 H313 W314
Binding residue
(residue number reindexed from 1)		W46 D116 W117 T141 H144 Y167 M193 F205 Y252 A288 L289 H313 W314
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.00,IC50=99nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004301 epoxide hydrolase activity
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:6n5g, PDBe:6n5g, PDBj:6n5g
PDBsum6n5g
PubMed30771398
UniProtG0R7E2

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