Structure of PDB 4ze6 Chain A Binding Site BS01

Receptor Information
>4ze6 Chain A (length=330) Species: 5116 (Cryphonectria parasitica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK
Ligand information
Ligand ID011
InChIInChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)
InChIKeyXDOLZJYETYVRKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CCCN)CCC(=O)O
ACDLabs 12.01O=C(O)CCCCCCN
CACTVS 3.370NCCCCCCC(O)=O
FormulaC7 H15 N O2
Name7-aminoheptanoic acid
ChEMBLCHEMBL1229507
DrugBank
ZINCZINC000001689480
PDB chain4ze6 Chain A Residue 416 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ze6 Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Resolution1.17 Å
Binding residue
(original residue number in PDB)		D35 Y79 F116 D219 G221
Binding residue
(residue number reindexed from 1)		D35 Y79 F116 D219 G221
Annotation score1
Binding affinityMOAD: Kd=3.3mM
PDBbind-CN: -logKd/Ki=2.48,Kd=3.3mM
Enzymatic activity
Catalytic site (original residue number in PDB) D35 S38 D40 W42 Y79 D219 T222
Catalytic site (residue number reindexed from 1) D35 S38 D40 W42 Y79 D219 T222
Enzyme Commision number 3.4.23.22: endothiapepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ze6, PDBe:4ze6, PDBj:4ze6
PDBsum4ze6
PubMed27139825
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

[Back to BioLiP]