Structure of PDB 2web Chain A Binding Site BS01

Receptor Information
>2web Chain A (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 IDPP4
InChIInChI=1S/C28H33N2O7P/c1-19(2)26(29-18-31)27(32)30-25(17-21-13-14-22-11-7-8-12-23(22)15-21)38(34,35)37-24(28(33)36-3)16-20-9-5-4-6-10-20/h4-15,18-19,24-26H,16-17H2,1-3H3,(H,29,31)(H,30,32)(H,34,35)/p-1/t24-,25+,26-/m0/s1
InChIKeySBIPQEWAZQAMRY-NXCFDTQHSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)[P@@](=O)([O-])O[C@@H](Cc3ccccc3)C(=O)OC)NC=O
CACTVS 3.341COC(=O)[C@H](Cc1ccccc1)O[P]([O-])(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](NC=O)C(C)C
CACTVS 3.341COC(=O)[CH](Cc1ccccc1)O[P]([O-])(=O)[CH](Cc2ccc3ccccc3c2)NC(=O)[CH](NC=O)C(C)C
ACDLabs 10.04O=CNC(C(=O)NC(Cc2cc1ccccc1cc2)P([O-])(=O)OC(C(=O)OC)Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccc2ccccc2c1)P(=O)([O-])OC(Cc3ccccc3)C(=O)OC)NC=O
FormulaC28 H32 N2 O7 P
NameMETHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE
ChEMBL
DrugBank
ZINC
PDB chain2web Chain A Residue 326 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2web Crystallographic Analysis of Transition State Mimics Bound to Penicillopepsin: Difluorostatine-and Difluorostatone-Containing Peptides
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D33 G35 Y75 G76 D77 F112 D115 D213 G215 T216
Binding residue
(residue number reindexed from 1)		D33 G35 Y75 G76 D77 F112 D115 D213 G215 T216
Annotation score1
Binding affinityMOAD: Ki=7.6uM
PDBbind-CN: -logKd/Ki=5.12,Ki=7.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) D33 S36 D38 W40 Y75 D213 T216
Catalytic site (residue number reindexed from 1) D33 S36 D38 W40 Y75 D213 T216
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2web, PDBe:2web, PDBj:2web
PDBsum2web
PubMed
UniProtP00798|PEPA1_PENJA Penicillopepsin-1

[Back to BioLiP]