Structure of PDB 2wed Chain A Binding Site BS01

Receptor Information

>2wed Chain A (length=323) Species: 5079 (Penicillium janthinellum)

AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQ
QSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQ
AVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQ
PLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTA
GSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCS
TNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGD
IFLKSQYVVFDSDGPQLGFAPQA

Ligand information

• Ligand ID: PP6
• InChI: InChI=1S/C29H33N2O7P/c1-18(2)27-28(33)31-26(39(35,36)38-24(29(34)37-3)15-19-8-5-4-6-9-19)16-20-12-13-21-10-7-11-22(23(21)14-20)17-25(32)30-27/h4-14,18,24,26-27H,15-17H2,1-3H3,(H,30,32)(H,31,33)(H,35,36)/p-1/t24-,26+,27-/m0/s1
• InChIKey: BJANYCOFDSBOJK-OIKPOIBNSA-M
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc3cccc(c3c2)CC(=O)N1)[P@@](=O)([O-])O[C@@H](Cc4ccccc4)C(=O)OC
  ACDLabs 10.04: O=C(OC)C(OP([O-])(=O)C3NC(=O)C(NC(=O)Cc1c2c(ccc1)ccc(c2)C3)C(C)C)Cc4ccccc4
  OpenEye OEToolkits 1.5.0: CC(C)C1C(=O)NC(Cc2ccc3cccc(c3c2)CC(=O)N1)P(=O)([O-])OC(Cc4ccccc4)C(=O)OC
  CACTVS 3.341: COC(=O)[CH](Cc1ccccc1)O[P]([O-])(=O)[CH]2Cc3ccc4cccc(CC(=O)N[CH](C(C)C)C(=O)N2)c4c3
  CACTVS 3.341: COC(=O)[C@H](Cc1ccccc1)O[P]([O-])(=O)[C@@H]2Cc3ccc4cccc(CC(=O)N[C@@H](C(C)C)C(=O)N2)c4c3
• Formula: C29 H32 N2 O7 P
• Name: METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE]
• PDB chain: 2wed Chain A Residue 327

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2wed Crystallographic Analysis of Transition State Mimics Bound to Penicillopepsin: Difluorostatine-and Difluorostatone-Containing Peptides
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): D33 G35 Y75 G76 D77 D213 G215 T216 I297
• Binding residue (residue number reindexed from 1): D33 G35 Y75 G76 D77 D213 G215 T216 I297
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.8uM
  PDBbind-CN: -logKd/Ki=6.10,Ki=0.8uM

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

External links

• PDB: RCSB:2wed, PDBe:2wed, PDBj:2wed
• PDBsum: 2wed
• UniProt: P00798|PEPA1_PENJA Penicillopepsin-1