Structure of PDB 4y3j Chain A Binding Site BS01

Receptor Information
>4y3j 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 IDHIC
InChIInChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyBRMWTNUJHUMWMS-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cc(nc1)CC(C(=O)O)N
CACTVS 3.341Cn1cnc(C[CH](N)C(O)=O)c1
OpenEye OEToolkits 1.5.0Cn1cc(nc1)C[C@@H](C(=O)O)N
CACTVS 3.341Cn1cnc(C[C@H](N)C(O)=O)c1
ACDLabs 10.04O=C(O)C(N)Cc1ncn(c1)C
FormulaC7 H11 N3 O2
Name4-METHYL-HISTIDINE
ChEMBLCHEMBL1233327
DrugBankDB04151
ZINCZINC000002563973
PDB chain4y3j Chain A Residue 415 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y3j Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Resolution1.31 Å
Binding residue
(original residue number in PDB)		Y79 D81 F116 G221 T222 T223
Binding residue
(residue number reindexed from 1)		Y79 D81 F116 G221 T222 T223
Annotation score1
Binding affinityMOAD: Kd=6.8mM
PDBbind-CN: -logKd/Ki=2.17,Kd=6.8mM
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:4y3j, PDBe:4y3j, PDBj:4y3j
PDBsum4y3j
PubMed27139825
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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