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Structure of PDB 1bxo Chain A Binding Site BS02

Receptor Information >1bxo 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 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 Software 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 DrugBank ZINC ZINC000026501085 PDB chain 1bxo Chain A Residue 324 [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 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

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