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Structure of PDB 5trr Chain I Binding Site BS02

Receptor Information >5trr Chain I (length=222) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TTIVALKYPGGVVMAGDRRSTQGNMISGRDVRKVYITDDYTATGIAGTAA VAVEFARLYAVELEHYEKLEGVPLTFAGKINRLAIMVRGNLAAAMQGLLA LPLLAGYDIHASDPQSAGRIVSFDAAGGWNIEEEGYQAVGSGSLFAKSSM KKLYSQVTDGDSGLRVAVEALYDAADDDSATGGPDLVRGIFPTAVIIDAD GAVDVPESRIAELARAIIESRS

Ligand information Ligand ID 7HY InChI InChI=1S/C31H38N4O4/c1-4-35(5-2)29(37)20-27(34-28(36)19-18-23-12-7-6-8-13-23)31(39)33-22(3)30(38)32-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,22,27H,4-5,18-21H2,1-3H3,(H,32,38)(H,33,39)(H,34,36)/t22-,27-/m0/s1 InChIKey PVYXXOWWWHYLGR-CUNXSJBXSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.6 CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3 CACTVS 3.385 CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23 CACTVS 3.385 CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2cccc3ccccc23 ACDLabs 12.01 C(=O)(CCc1ccccc1)NC(C(=O)NC(C)C(=O)NCc2c3c(ccc2)cccc3)CC(=O)N(CC)CC OpenEye OEToolkits 2.0.6 CCN(CC)C(=O)CC(C(=O)NC(C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3 Formula C31 H38 N4 O4 Name N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide ChEMBL DrugBank ZINC ZINC000584905429 PDB chain 5trr Chain I 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 5trr Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome. Resolution 3.103 Å Binding residue (original residue number in PDB) S20 T21 Q22 S27 V31 K33 I45 A49 A52 L98 Binding residue (residue number reindexed from 1) S20 T21 Q22 S27 V31 K33 I45 A49 A52 L98 Annotation score 1 Binding affinity PDBbind-CN: -logKd/Ki=7.39,IC50=0.041uM

Enzymatic activity Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.

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

	Biological Process
GO:0010498	proteasomal protein catabolic process
GO:0051603	proteolysis involved in protein catabolic process

	Cellular Component
GO:0005839	proteasome core complex

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