Structure of PDB 3wz7 Chain A Binding Site BS01

Receptor Information
>3wz7 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 IDIXY
InChIInChI=1S/C28H30N4O2S/c33-25(18-29-15-14-20-17-30-23-12-6-4-10-21(20)23)32-28-26(22-11-5-7-13-24(22)35-28)27(34)31-16-19-8-2-1-3-9-19/h1-4,6,8-10,12,17,29-30H,5,7,11,13-16,18H2,(H,31,34)(H,32,33)
InChIKeyXGJXJNNCXIECFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CNCCc4c[nH]c5c4cccc5)CCCC3
ACDLabs 12.01O=C(c1c4c(sc1NC(=O)CNCCc3c2ccccc2nc3)CCCC4)NCc5ccccc5
CACTVS 3.385O=C(CNCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)NCc5ccccc5
FormulaC28 H30 N4 O2 S
NameN-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000263621213
PDB chain3wz7 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wz7 Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D33 D35 Y79 G80 D81 S83 F116 F194 D219 G221 T222 I300 I302
Binding residue
(residue number reindexed from 1)		D33 D35 Y79 G80 D81 S83 F116 F194 D219 G221 T222 I300 I302
Annotation score1
Binding affinityMOAD: Ki=1.8uM
PDBbind-CN: -logKd/Ki=5.74,Ki=1.8uM
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:3wz7, PDBe:3wz7, PDBj:3wz7
PDBsum3wz7
PubMed25630461
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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