Structure of PDB 7tb1 Chain B Binding Site BS02

Receptor Information
>7tb1 Chain B (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAQELKEQGNRLFVGRKYPEAAACYGRAITRNPLVAVYYTNRALCYLKMQ
QHEQALADCRRALELDGQSVKAHFFLGQCQLEMESYDEAIANLQRAYSLA
KEQRLNFGDDIPSALRIAKKKRWNSI
Ligand information
Ligand IDI1J
InChIInChI=1S/C3H6OS2/c4-3(1-5)2-6/h5-6H,1-2H2
InChIKeyQCBZCEKWIGTIMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(C(=O)CS)S
ACDLabs 12.01
CACTVS 3.385		SCC(=O)CS
FormulaC3 H6 O S2
Name1,3-bis(sulfanyl)propan-2-one
ChEMBL
DrugBank
ZINCZINC000005496914
PDB chain7tb1 Chain C Residue 101 [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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PDB7tb1 Discovery and Structure-Based Design of Macrocyclic Peptides Targeting STUB1.
Resolution1.785 Å
Binding residue
(original residue number in PDB)		F37 V38
Binding residue
(residue number reindexed from 1)		F13 V14
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:7tb1, PDBe:7tb1, PDBj:7tb1
PDBsum7tb1
PubMed35853179
UniProtQ9UNE7|CHIP_HUMAN E3 ubiquitin-protein ligase CHIP (Gene Name=STUB1)

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