Structure of PDB 3wz8 Chain A Binding Site BS01

Receptor Information
>3wz8 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 IDIXV
InChIInChI=1S/C27H25N3O2S/c31-24(16-17-28-22-14-8-3-9-15-22)30-27-25(23(19-33-27)21-12-6-2-7-13-21)26(32)29-18-20-10-4-1-5-11-20/h1-15,19,28H,16-18H2,(H,29,32)(H,30,31)
InChIKeyCDYLPAHZUJIEAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CCNc3ccccc3)c4ccccc4
ACDLabs 12.01O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CCNc4ccccc4
CACTVS 3.385O=C(CCNc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4
FormulaC27 H25 N3 O2 S
NameN-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000263620305
PDB chain3wz8 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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PDB3wz8 Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Resolution1.45 Å
Binding residue
(original residue number in PDB)		D15 G80 D81 F116 G221 T222 T223 Y226 I300 I304
Binding residue
(residue number reindexed from 1)		D15 G80 D81 F116 G221 T222 T223 Y226 I300 I304
Annotation score1
Binding affinityMOAD: Ki=1.5uM
PDBbind-CN: -logKd/Ki=5.82,Ki=1.5uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3wz8, PDBe:3wz8, PDBj:3wz8
PDBsum3wz8
PubMed25630461
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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