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Structure of PDB 3wz6 Chain A Binding Site BS01

Receptor Information
>3wz6 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 IDIXZ
InChIInChI=1S/C27H25N3O2S/c31-24(18-28-16-20-10-4-1-5-11-20)30-27-25(23(19-33-27)22-14-8-3-9-15-22)26(32)29-17-21-12-6-2-7-13-21/h1-15,19,28H,16-18H2,(H,29,32)(H,30,31)
InChIKeyFATCVHYQVCDDIO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(CNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4
ACDLabs 12.01O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CNCc4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4
FormulaC27 H25 N3 O2 S
NameN-benzyl-2-[(N-benzylglycyl)amino]-4-phenylthiophene-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000263620402
PDB chain3wz6 Chain A Residue 409 [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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PDB3wz6 Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Resolution1.404 Å
Binding residue
(original residue number in PDB)		D35 G37 Y79 G80 D81 F116 D219 G221 T222 Y226 I300
Binding residue
(residue number reindexed from 1)		D35 G37 Y79 G80 D81 F116 D219 G221 T222 Y226 I300
Annotation score1
Binding affinityMOAD: Ki=1.1uM
PDBbind-CN: -logKd/Ki=5.96,Ki=1.1uM
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:3wz6, PDBe:3wz6, PDBj:3wz6
PDBsum3wz6
PubMed25630461
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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