Structure of PDB 3gpt Chain Y Binding Site BS01

Receptor Information
>3gpt Chain Y (length=212) Species: 4932 (Saccharomyces cerevisiae) [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 IDGPT
InChIInChI=1S/C15H22FNO4/c1-14(21)11(7-8-16)13(20)17-15(14,9-18)12(19)10-5-3-2-4-6-10/h3,5,9-12,19,21H,2,4,6-8H2,1H3,(H,17,20)/t10-,11+,12+,14+,15-/m1/s1
InChIKeyXVSPEIROBXUXKM-FUQNVFFISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@]1([C@H](C(=O)N[C@]1(C=O)[C@H]([C@H]2CCCC=C2)O)CCF)O
CACTVS 3.341C[C@]1(O)[C@@H](CCF)C(=O)N[C@]1(C=O)[C@@H](O)[C@H]2CCCC=C2
ACDLabs 10.04O=CC1(NC(=O)C(C1(O)C)CCF)C(O)C2C=CCCC2
CACTVS 3.341C[C]1(O)[CH](CCF)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2
OpenEye OEToolkits 1.5.0CC1(C(C(=O)NC1(C=O)C(C2CCCC=C2)O)CCF)O
FormulaC15 H22 F N O4
Name(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
ChEMBL
DrugBank
ZINCZINC000058650491
PDB chain3gpt Chain Y Residue 224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gpt Snapshots of the fluorosalinosporamide/20S complex offer mechanistic insights for fine tuning proteasome inhibition
Resolution2.41 Å
Binding residue
(original residue number in PDB)		T1 R19 T21 M45 G47 A49 Y168
Binding residue
(residue number reindexed from 1)		T1 R19 T21 M45 G47 A49 Y170
Annotation score1
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 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:3gpt, PDBe:3gpt, PDBj:3gpt
PDBsum3gpt
PubMed19678642
UniProtP30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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