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Structure of PDB 8yvg Chain D Binding Site BS01

Receptor Information
>8yvg Chain D (length=200) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTLAFKFQHGVIVAVDSRATAGNYISSSRVNKVIEINPSLLGTMSGCAAD
CQYWERLLAKECRLYYLRNGERISVSAASKLLSNMVYQYRGMDLSMGSMI
CGWDKKGPGLYYVDQNGTRLSGNMFSTGSGSTYAYGVMDSGYQPSLSPEE
AYELGRRAITYATHRDSYSGGIINMYHMKEDGWVKVESTDVNELLHQYQE
Ligand information
Ligand IDA1L0C
InChIInChI=1S/C18H33BN5O5/c1-12(2)9-17(19(27,28)29-13(3)15(20)11-25)21-18(26)16-10-24(23-22-16)14-7-5-4-6-8-14/h10-15,17,27-28H,4-9,20H2,1-3H3,(H,21,26)/t13-,15-,17+/m1/s1
InChIKeyBGAPNVWHFZNTJI-UNEWFSDZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)c1cn(nn1)C2CCCCC2)[B](O)(O)O[CH](C)[CH](N)C=O
CACTVS 3.385CC(C)C[C@H](NC(=O)c1cn(nn1)C2CCCCC2)[B](O)(O)O[C@H](C)[C@H](N)C=O
OpenEye OEToolkits 2.0.7B(C(CC(C)C)NC(=O)c1cn(nn1)C2CCCCC2)(O)(O)OC(C)C(C=O)N
OpenEye OEToolkits 2.0.7B([C@H](CC(C)C)NC(=O)c1cn(nn1)C2CCCCC2)(O)(O)O[C@H](C)[C@@H](C=O)N
FormulaC18 H33 B N5 O5
Name[(2~{R},3~{S})-3-azanyl-4-oxidanylidene-butan-2-yl]oxy-[(1~{R})-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]-$l^{3}-oxidanyl-oxidanyl-boron
ChEMBL
DrugBank
ZINC
PDB chain8yvg Chain D 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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PDB8yvg Optimization of alpha-amido boronic acids via cryo-electron microscopy analysis: Discovery of a novel highly selective immunoproteasome subunit LMP7 ( beta 5i)/LMP2 ( beta 1i) dual inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T2 D17 A20 T21 K33 G47 A49 G129 S130 Y169 S170
Binding residue
(residue number reindexed from 1)		T1 D16 A19 T20 K32 G46 A48 G128 S129 Y168 S169
Annotation score1
External links
PDB RCSB:8yvg, PDBe:8yvg, PDBj:8yvg
PDBsum8yvg
PubMed38906067
UniProtQ5W416|PSB8_CANLF Proteasome subunit beta type-8 (Gene Name=PSMB8)

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