Structure of PDB 6h39 Chain K Binding Site BS01

Receptor Information
>6h39 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 IDFGY
InChIInChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1
InChIKeyCMINWSPSBRREEO-UWJYYQICSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c2ccc(cc2)C(=O)NO
CACTVS 3.385C[CH](NC(=O)[CH](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NO)C(=O)NCc2ccccc2
ACDLabs 12.01C(C(NC(C(CC(=O)NCC(C)(C)C)NC(c1ccc(C(=O)NO)cc1)=O)=O)C)(NCc2ccccc2)=O
OpenEye OEToolkits 2.0.6CC(C(=O)NCc1ccccc1)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)c2ccc(cc2)C(=O)NO
CACTVS 3.385C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NO)C(=O)NCc2ccccc2
FormulaC27 H35 N5 O6
NameN-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
ChEMBLCHEMBL4167623
DrugBank
ZINC
PDB chain6h39 Chain K Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6h39 Discovery of the First-in-Class Dual Histone Deacetylase-Proteasome Inhibitor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A20 T21 A22 V31 K33 G47 A49
Binding residue
(residue number reindexed from 1)		A20 T21 A22 V31 K33 G47 A49
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:6h39, PDBe:6h39, PDBj:6h39
PDBsum6h39
PubMed30365892
UniProtP30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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