Structure of PDB 1ppm Chain E Binding Site BS01

Receptor Information
>1ppm 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 ID0P1
InChIInChI=1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)32-27(34)20(3)30-26(33)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25H,16-18H2,1-5H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/t20-,21-,24-,25+/m0/s1
InChIKeyVWCUANLUSQBJLX-WIHVIGOGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1)P(=O)(O)OC(Cc2ccccc2)C(=O)OC
CACTVS 3.370COC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2
CACTVS 3.370COC(=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N[C@@H](CC(C)C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)OC)NC(=O)[C@H](C)NC(=O)OCc2ccccc2
ACDLabs 12.01O=C(OC)C(OP(=O)(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C)C)CC(C)C)Cc2ccccc2
FormulaC29 H40 N3 O9 P
NameN-[(benzyloxy)carbonyl]-L-alanyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl }-L-alaninamide;
Cbz-Ala-Ala-Leu(P)-(O)-Phe-OMe
ChEMBL
DrugBank
ZINCZINC000026491770
PDB chain1ppm 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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PDB1ppm 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 A242
Binding residue
(residue number reindexed from 1)		D33 Y75 G76 D77 D213 G215 T216 T217 A242
Annotation score1
Binding affinityMOAD: Ki=1600nM
PDBbind-CN: -logKd/Ki=5.80,Ki=1600nM
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:1ppm, PDBe:1ppm, PDBj:1ppm
PDBsum1ppm
PubMed1606144
UniProtP00798|PEPA1_PENJA Penicillopepsin-1

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