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Receptor Information

>4hrc Chain b (length=196) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TSIMAVTFKDGVILGADSRTTTGAYIANRVTDKLTRVHDKIWCCRSGSAA
DTQAIADIVQYHLELYTSQYGTPSTETAASVFKELCYENKDNLTAGIIVA
GYDDKNKGEVYTIPLGGSVHKLPYAIAGSGSTFIYGYCDKNFRENMSKEE
TVDFIKHSLSQAIKWDGSSGGVIRMVVLTAAGVERLIFYPDEYEQL

Ligand ID

OV2

InChI

InChI=1S/C27H52N4O6/c1-9-10-11-12-22(33)30-24(18(4)5)27(37)28-20(13-14-23(34)31(7)8)26(36)29-21(15-17(2)3)25(35)19(6)16-32/h17-21,24-25,32,35H,9-16H2,1-8H3,(H,28,37)(H,29,36)(H,30,33)/t19-,20+,21+,24+,25+/m1/s1

InChIKey

GCNGDQPTMQHXBF-SHYPXNFWSA-N

SMILES

Software	SMILES
CACTVS 3.370	CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO
OpenEye OEToolkits 1.7.6	CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)NC(CC(C)C)C(C(C)CO)O
ACDLabs 12.01	O=C(NC(C(O)C(CO)C)CC(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C
OpenEye OEToolkits 1.7.6	CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H]([C@H](C)CO)O
CACTVS 3.370	CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH](O)[CH](C)CO

Formula

C27 H52 N4 O6

Name

N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide;
Carmaphycin A analogue, bound from

PDB chain

4hrc Chain b Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4hrc Enzyme inhibition by hydroamination: design and mechanism of a hybrid carmaphycin-syringolin enone proteasome inhibitor.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	T1 T20 T21 T22 R45 G47 A49 S168
Binding residue (residue number reindexed from 1)	T1 T20 T21 T22 R45 G47 A49 S168
Annotation score	1

Enzyme Commision number

3.4.25.1: proteasome endopeptidase complex.

	Molecular Function
GO:0004175	endopeptidase activity
GO:0004298	threonine-type endopeptidase activity
GO:0005515	protein binding

	Biological Process
GO:0006508	proteolysis
GO:0010499	proteasomal ubiquitin-independent protein catabolic process
GO:0043161	proteasome-mediated ubiquitin-dependent protein catabolic process
GO:0051603	proteolysis involved in protein catabolic process

	Cellular Component
GO:0000502	proteasome complex
GO:0005634	nucleus
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0005839	proteasome core complex
GO:0019774	proteasome core complex, beta-subunit complex
GO:0034515	proteasome storage granule

PDB	RCSB:4hrc, PDBe:4hrc, PDBj:4hrc
PDBsum	4hrc
PubMed	24930969
UniProt	P38624\|PSB1_YEAST Proteasome subunit beta type-1 (Gene Name=PRE3)

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Structure of PDB 4hrc Chain b Binding Site BS01