Structure of PDB 6hvu Chain Y Binding Site BS01
Receptor Information
>6hvu Chain Y (length=212) Species:
559292
(Saccharomyces cerevisiae S288C) [
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TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAA
DCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTM
ICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSV
EDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKV
KEEEGSFNNVIG
Ligand information
Ligand ID
GTW
InChI
InChI=1S/C32H49N5O5S2/c1-21(2)16-27(37-32(40)29-20-34-22(3)43-29)31(39)36-28(18-23-8-6-5-7-9-23)30(38)35-26(14-15-44(4,41)42)17-24-10-12-25(19-33)13-11-24/h10-13,20-21,23,26-28H,5-9,14-19,33H2,1-4H3,(H,35,38)(H,36,39)(H,37,40)/t26-,27+,28+/m1/s1
InChIKey
ZGJWOTGESBPCTA-PKTNWEFCSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.6
Cc1ncc(s1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCS(=O)(=O)C)Cc3ccc(cc3)CN
CACTVS 3.385
CC(C)C[C@H](NC(=O)c1sc(C)nc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
CACTVS 3.385
CC(C)C[CH](NC(=O)c1sc(C)nc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
OpenEye OEToolkits 2.0.6
Cc1ncc(s1)C(=O)NC(CC(C)C)C(=O)NC(CC2CCCCC2)C(=O)NC(CCS(=O)(=O)C)Cc3ccc(cc3)CN
Formula
C32 H49 N5 O5 S2
Name
ChEMBL
DrugBank
ZINC
PDB chain
6hvu Chain Y Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
6hvu
Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
Resolution
2.9 Å
Binding residue
(original residue number in PDB)
T1 A20 T21 V31 K33 M45 G47 A49 Q53 S131
Binding residue
(residue number reindexed from 1)
T1 A20 T21 V31 K33 M45 G47 A49 Q53 S131
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:6hvu
,
PDBe:6hvu
,
PDBj:6hvu
PDBsum
6hvu
PubMed
30657666
UniProt
P30656
|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)
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