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Structure of PDB 2wed Chain A Binding Site BS01

Receptor Information >2wed 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 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 Software 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] ChEMBL DrugBank ZINC PDB chain 2wed Chain A Residue 327 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] 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

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