Structure of PDB 1ppl Chain E Binding Site BS01

Receptor Information
>1ppl Chain E (length=323) Species: 5079 (Penicillium janthinellum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQ
QSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQ
AVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQ
PLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTA
GSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCS
TNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGD
IFLKSQYVVFDSDGPQLGFAPQA
Ligand information
Ligand ID1Z7
InChIInChI=1S/C30H50N3O8P/c1-18(2)15-24(34)31-26(20(5)6)29(36)33-27(21(7)8)28(35)32-25(16-19(3)4)42(38,39)41-23(30(37)40-9)17-22-13-11-10-12-14-22/h10-14,18-21,23,25-27H,15-17H2,1-9H3,(H,31,34)(H,32,35)(H,33,36)(H,38,39)/t23-,25+,26-,27-/m0/s1
InChIKeyZZHDLOZXEAHENM-KMQNXVAFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)C[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)OC
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)P(=O)(OC(C(=O)OC)Cc1ccccc1)O)C(C)C)C(C)C)CC(C)C
CACTVS 3.370COC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
OpenEye OEToolkits 1.7.0CC(C)CC(NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)P(=O)(O)OC(Cc1ccccc1)C(=O)OC
CACTVS 3.370COC(=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C
FormulaC30 H50 N3 O8 P
NameN-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L- valinamide;
IVA-VAL-VAL-LP(0)FOMe
ChEMBL
DrugBank
ZINCZINC000026501079
PDB chain1ppl Chain E Residue 324 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ppl Crystallographic analysis of transition-state mimics bound to penicillopepsin: phosphorus-containing peptide analogues.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D33 Y75 G76 D77 D213 G215 T216 T217 Y274 I297
Binding residue
(residue number reindexed from 1)		D33 Y75 G76 D77 D213 G215 T216 T217 Y274 I297
Annotation score1
Binding affinityMOAD: Ki=2.8nM
PDBbind-CN: -logKd/Ki=8.55,Ki=2.8nM
Enzymatic activity
Enzyme Commision number 3.4.23.20: penicillopepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ppl, PDBe:1ppl, PDBj:1ppl
PDBsum1ppl
PubMed1606144
UniProtP00798|PEPA1_PENJA Penicillopepsin-1

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