Structure of PDB 1ibq Chain B Binding Site BS03

Receptor Information
>1ibq Chain B (length=325) Species: 5063 (Aspergillus phoenicis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKGSAVTTPQNNDEEYLTPVTVGKSTLHLDFDTGSADLWVFSDELPSSEQ
TGHDLYTPSSSATKLSGYSWDISYGDGSSASGDVYRDTVTVGGVTTNKQA
VEAASKISSEFVQDTANDGLLGLAFSSINTVQPKAQTTFFDTVKSQLDSP
LFAVQLKHDAPGVYDFGYIDDSKYTGSITYTDADSSQGYWGFSTDGYSIG
DGSSSSSGFSAIADTGTTLILLDDEIVSAYYEQVSGAQESYEAGGYVFSC
STDLPDFTVVIGDYKAVVPGKYINYAPVSTGSSTCYGGIQSNSGLGLSIL
GDVFLKSQYVVFNSEGPKLGFAAQA
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain1ibq Chain B Residue 1454 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ibq Structure of aspergillopepsin I from Aspergillus phoenicis: variations of the S1'-S2 subsite in aspartic proteinases.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		S1 D148
Binding residue
(residue number reindexed from 1)		S1 D148
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 D37 W39 Y74 D214 T217
Catalytic site (residue number reindexed from 1) D32 S35 D37 W39 Y74 D214 T217
Enzyme Commision number 3.4.23.18: aspergillopepsin I.
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:1ibq, PDBe:1ibq, PDBj:1ibq
PDBsum1ibq
PubMed11418762
UniProtQ12567|PEPA_ASPPH Aspergillopepsin-1 (Gene Name=pepA)

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