Structure of PDB 6hw9 Chain K Binding Site BS01

Receptor Information
>6hw9 Chain K (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
DCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTM
ICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSV
EDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKV
KEEEGSFNNVIG
Ligand information
Ligand IDGWK
InChIInChI=1S/C32H52N4O7/c1-21-6-8-23(9-7-21)18-26(29(38)32(3,4)41)34-31(40)27(19-24-10-12-25(42-5)13-11-24)35-30(39)22(2)33-28(37)20-36-14-16-43-17-15-36/h10-13,21-23,26-27,29,38,41H,6-9,14-20H2,1-5H3,(H,33,37)(H,34,40)(H,35,39)/t21-,22-,23-,26-,27-,29+/m0/s1
InChIKeyHWARUQIJJWOYQZ-PSFQLAHKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@H](C)CC3)[C@@H](O)C(C)(C)O)cc1
OpenEye OEToolkits 2.0.6CC1CCC(CC1)CC(C(C(C)(C)O)O)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3
OpenEye OEToolkits 2.0.6CC1CCC(CC1)C[C@@H]([C@H](C(C)(C)O)O)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@H](C)NC(=O)CN3CCOCC3
CACTVS 3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](C[CH]3CC[CH](C)CC3)[CH](O)C(C)(C)O)cc1
FormulaC32 H52 N4 O7
Name(2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-1-(4-methylcyclohexyl)-3,4-bis(oxidanyl)pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
ChEMBL
DrugBank
ZINC
PDB chain6hw9 Chain K Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hw9 Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		T1 A20 T21 M45 G47 G48 A49 Y170
Binding residue
(residue number reindexed from 1)		T1 A20 T21 M45 G47 G48 A49 Y170
Annotation score1
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hw9, PDBe:6hw9, PDBj:6hw9
PDBsum6hw9
PubMed30657666
UniProtP30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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