Structure of PDB 1bxo Chain A Binding Site BS02

Receptor Information

>1bxo Chain A (length=323) Species: 5079 (Penicillium janthinellum)

AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQ
QSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQ
AVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQ
PLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTA
GSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCS
TNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGD
IFLKSQYVVFDSDGPQLGFAPQA

Ligand information

• Ligand ID: PP7
• InChI: InChI=1S/C30H47N4O9P/c1-17(2)11-25(36)33-27(19(5)6)29(38)32-22-15-24(35)31-16-21-10-8-9-20(13-21)14-23(30(39)42-7)43-44(40,41)26(12-18(3)4)34-28(22)37/h8-10,13,17-19,22-23,26-27H,11-12,14-16H2,1-7H3,(H,31,35)(H,32,38)(H,33,36)(H,34,37)(H,40,41)/t22-,23-,26+,27-/m0/s1
• InChIKey: BOYAGOIPWLIWCX-IDJLGEMNSA-N
• SMILES:
  CACTVS 3.341: COC(=O)[CH]1Cc2cccc(CNC(=O)C[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(=O)N[CH](CC(C)C)[P](O)(=O)O1)c2
  OpenEye OEToolkits 1.5.0: CC(C)CC1NC(=O)C(CC(=O)NCc2cccc(c2)CC(OP1(=O)O)C(=O)OC)NC(=O)C(C(C)C)NC(=O)CC(C)C
  CACTVS 3.341: COC(=O)[C@@H]1Cc2cccc(CNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[P@](O)(=O)O1)c2
  OpenEye OEToolkits 1.5.0: CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)NCc2cccc(c2)C[C@H](O[P@]1(=O)O)C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C
  ACDLabs 10.04: O=C(NC(C(=O)NC2C(=O)NC(CC(C)C)P(=O)(O)OC(C(=O)OC)Cc1cc(ccc1)CNC(=O)C2)C(C)C)CC(C)C
• Formula: C30 H47 N4 O9 P
• Name: METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE
• ChEMBL: CHEMBL541675
• ZINC: ZINC000026501085
• PDB chain: 1bxo Chain A Residue 324

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1bxo Lowering the entropic barrier for binding conformationally flexible inhibitors to enzymes.
• Resolution: 0.95 Å
• Binding residue (original residue number in PDB): E15 D33 G35 Y75 G76 D77 D213 G215 T216 T217 I297
• Binding residue (residue number reindexed from 1): E15 D33 G35 Y75 G76 D77 D213 G215 T216 T217 I297
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.1nM
  PDBbind-CN: -logKd/Ki=10.00,Ki=0.10nM

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:1bxo, PDBe:1bxo, PDBj:1bxo
• PDBsum: 1bxo
• PubMed: 9836576
• UniProt: P00798|PEPA1_PENJA Penicillopepsin-1