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Structure of PDB 3unf Chain Y Binding Site BS01

Receptor Information >3unf Chain Y (length=201) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TTTLAFKFQHGVIVAVDSRATAGSYISSLRMNKVIEINPYLLGTMSGCAA DCQYWERLLAKECRLYYLRNGERISVSAASKLLSNMMLQYRGMGLSMGSM ICGWDKKGPGLYYVDDNGTRLSGQMFSTGSGNTYAYGVMDSGYRQDLSPE EAYDLGRRAIAYATHRDNYSGGVVNMYHMKEDGWVKVESSDVSDLLYKYG E

Ligand information Ligand ID 04C InChI InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+,29+/m1/s1 InChIKey SLVOSRJOLWNALP-QAKIEGLASA-N SMILES Software SMILES CACTVS 3.370 COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO)cc1 CACTVS 3.370 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](C)CO)cc1 ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(C)CO)Cc2ccc(OC)cc2)C)CN3CCOCC3 OpenEye OEToolkits 1.7.6 CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3)O OpenEye OEToolkits 1.7.6 C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@H](C)NC(=O)CN3CCOCC3)O Formula C31 H44 N4 O7 Name 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol ChEMBL DrugBank ZINC ZINC000098207759 PDB chain 3unf Chain Y Residue 301 [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 3unf Immuno- and constitutive proteasome crystal structures reveal differences in substrate and inhibitor specificity. Resolution 2.9 Å Binding residue (original residue number in PDB) T1 R19 A20 T21 M31 M45 G47 C48 A49 Y169 Binding residue (residue number reindexed from 1) T1 R19 A20 T21 M31 M45 G47 C48 A49 Y169 Annotation score 1

Enzymatic activity Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S130 D167 S170 Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S130 D167 S170 Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.

Gene Ontology Molecular Function GO:0004298 threonine-type endopeptidase activity

	Biological Process
GO:0051603	proteolysis involved in protein catabolic process

	Cellular Component
GO:0005839	proteasome core complex

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