Structure of PDB 4int Chain H Binding Site BS01

Receptor Information
>4int Chain H (length=222) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAA
DTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIV
AGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEE
AIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQ
KSYKFPRGTTAVLKESIVNICD
Ligand information
Ligand ID1G5
InChIInChI=1S/C28H40N4O7S/c1-17(2)25(32-26(35)22-6-5-7-24(34)18(22)3)28(37)31-23(16-33)27(36)30-21(12-13-40(4,38)39)14-19-8-10-20(15-29)11-9-19/h5-11,17,21,23,25,33-34H,12-16,29H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t21-,23+,25+/m1/s1
InChIKeyOCEOTFNCOHQGQA-VTZPFEBOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)[C@H](NC(=O)c1cccc(O)c1C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
ACDLabs 12.01O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)c1cccc(O)c1C)C(C)C)CO)Cc2ccc(cc2)CN
OpenEye OEToolkits 1.7.6Cc1c(cccc1O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCS(=O)(=O)C)Cc2ccc(cc2)CN
OpenEye OEToolkits 1.7.6Cc1c(cccc1O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCS(=O)(=O)C)Cc2ccc(cc2)CN
CACTVS 3.370CC(C)[CH](NC(=O)c1cccc(O)c1C)C(=O)N[CH](CO)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
FormulaC28 H40 N4 O7 S
NameHMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form
ChEMBL
DrugBank
ZINCZINC000098207969
PDB chain4int Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4int Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T1 T21 Q22 C31 K33 G47 A49 S129
Binding residue
(residue number reindexed from 1)		T1 T21 Q22 C31 K33 G47 A49 S129
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.80,IC50=1.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S129 D166 S169
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S129 D166 S169
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:4int, PDBe:4int, PDBj:4int
PDBsum4int
PubMed23320547
UniProtP25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1)

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