Structure of PDB 6scv Chain A Binding Site BS01

Receptor Information
>6scv 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 IDL7K
InChIInChI=1S/C16H24N6/c17-18-15(14-9-5-2-6-10-14)16-19-20-21-22(16)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,18H,2,5-6,9-12,17H2/t15-/m1/s1
InChIKeyRYAQXBFFYZPWMF-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCn2c(nnn2)C(C3CCCCC3)NN
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCn2c(nnn2)[C@@H](C3CCCCC3)NN
CACTVS 3.385NN[CH](C1CCCCC1)c2nnnn2CCc3ccccc3
CACTVS 3.385NN[C@H](C1CCCCC1)c2nnnn2CCc3ccccc3
FormulaC16 H24 N6
Name[(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane
ChEMBL
DrugBank
ZINC
PDB chain6scv Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6scv Endothiapepsin in complex with ligand 69
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D35 Y79 G80 D81 I217 D219 T222 I300
Binding residue
(residue number reindexed from 1)		D35 Y79 G80 D81 I217 D219 T222 I300
Annotation score1
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:6scv, PDBe:6scv, PDBj:6scv
PDBsum6scv
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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