BioLiP

Receptor Information

>4lhh 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 ID

1TZ

InChI

InChI=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

InChIKey

KKEDWXLWEPQNQM-OGBFJMLUSA-N

SMILES

Software	SMILES
CACTVS 3.370	Cc1cc(C)c(C=NNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1
OpenEye OEToolkits 1.7.6	Cc1cc(c(c(c1)C)C=NNC(=O)C(Cc2c[nH]c3c2cccc3)N)C
ACDLabs 12.01	O=C(N/N=C/c1c(cc(cc1C)C)C)C(N)Cc3c2ccccc2nc3
OpenEye OEToolkits 1.7.6	Cc1cc(c(c(c1)C)/C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)C
CACTVS 3.370	Cc1cc(C)c(\C=N\NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1

Formula

C21 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

PDB chain

4lhh 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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Structure summary

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PDB	4lhh Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Resolution	1.73 Å
Binding residue (original residue number in PDB)	D33 D35 Y79 G80 D81 F116 D219 G221 T222 I300
Binding residue (residue number reindexed from 1)	D33 D35 Y79 G80 D81 F116 D219 G221 T222 I300
Annotation score	1
Binding affinity	MOAD: Ki=6uM

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.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:4lhh, PDBe:4lhh, PDBj:4lhh
PDBsum	4lhh
PubMed	24532096
UniProt	P11838\|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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Structure of PDB 4lhh Chain A Binding Site BS01