Structure of PDB 4lbt Chain A Binding Site BS03

Receptor Information
>4lbt 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 ID1TZ
InChIInChI=1S/C21H24N4O/c1-13-8-14(2)18(15(3)9-13)12-24-25-21(26)19(22)10-16-11-23-20-7-5-4-6-17(16)20/h4-9,11-12,19,23H,10,22H2,1-3H3,(H,25,26)/b24-12+/t19-/m0/s1
InChIKeyKKEDWXLWEPQNQM-OGBFJMLUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(C)c(C=NNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C)C=NNC(=O)C(Cc2c[nH]c3c2cccc3)N)C
ACDLabs 12.01O=C(N/N=C/c1c(cc(cc1C)C)C)C(N)Cc3c2ccccc2nc3
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C)/C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)C
CACTVS 3.370Cc1cc(C)c(\C=N\NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1
FormulaC21 H24 N4 O
Name(2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide;
(2S)-2-amino-3-(1H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methyleneamino]propanamide
ChEMBLCHEMBL4797373
DrugBank
ZINCZINC000098208027
PDB chain4lbt Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lbt Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Resolution1.251 Å
Binding residue
(original residue number in PDB)		D15 V248 F280 I283 F291
Binding residue
(residue number reindexed from 1)		D15 V248 F280 I283 F291
Annotation score1
Binding affinityMOAD: Ki=6uM
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:4lbt, PDBe:4lbt, PDBj:4lbt
PDBsum4lbt
PubMed24532096
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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