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Structure of PDB 4qw3 Chain Y Binding Site BS01

Receptor Information >4qw3 Chain Y (length=212) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAA DCQFWETWLGSQFRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTM ICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSV EDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKV KEEEGSFNNVIG

Ligand information Ligand ID BO2 InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1 InChIKey GXJABQQUPOEUTA-RDJZCZTQSA-N SMILES Software SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O OpenEye OEToolkits 1.5.0 B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c2cnccn2)(O)O CACTVS 3.341 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O ACDLabs 10.04 O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc1ccccc1)c2nccnc2 OpenEye OEToolkits 1.5.0 B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O Formula C19 H25 B N4 O4 Name N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE; BORTEZOMIB ChEMBL CHEMBL325041 DrugBank DB00188 ZINC ZINC000169746649 PDB chain 4qw3 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 4qw3 Bortezomib-Resistant Mutant Proteasomes: Structural and Biochemical Evaluation with Carfilzomib and ONX 0914. Resolution 2.9 Å Binding residue (original residue number in PDB) T1 A20 T21 K33 G47 A49 Binding residue (residue number reindexed from 1) T1 A20 T21 K33 G47 A49 Annotation score 1

Enzymatic activity Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S131 D168 S171 Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S131 D168 S171 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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