Structure of PDB 8pd6 Chain A Binding Site BS01

Receptor Information
>8pd6 Chain A (length=181) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPGRRELLRKFQVDVKLDPATAHPSLLLTADLRSVQDGEDVPNNPERFD
TWPCILGLQSFSSGRHYWEVLVGEGAEWGLGVCQDTLPRKGETTPSPENG
VWALWLLKGNEYMVLASPSVPLLQLESPRCIGIFLDYEAGEISFYNVTDG
SYIYTFNQLFSGLLRPYFFICDATPLILPPT
Ligand information
Ligand IDYCB
InChIInChI=1S/C25H34N6/c1-31(2)16-6-13-27-25-29-23-10-9-21(20-7-4-3-5-8-20)17-22(23)24(30-25)28-18-19-11-14-26-15-12-19/h3-5,7-10,17,19,26H,6,11-16,18H2,1-2H3,(H2,27,28,29,30)
InChIKeyZQESDCZQQXAWMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCCNc1nc(NCC2CCNCC2)c3cc(ccc3n1)c4ccccc4
OpenEye OEToolkits 2.0.7CN(C)CCCNc1nc2ccc(cc2c(n1)NCC3CCNCC3)c4ccccc4
FormulaC25 H34 N6
Name~{N}2-[3-(dimethylamino)propyl]-6-phenyl-~{N}4-(piperidin-4-ylmethyl)quinazoline-2,4-diamine
ChEMBL
DrugBank
ZINC
PDB chain8pd6 Chain A Residue 501 [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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PDB8pd6 Discovery of Ligands for TRIM58, a Novel Tissue-Selective E3 Ligase.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		D315 W332 P333 E357 W385 F449 I450 C451
Binding residue
(residue number reindexed from 1)		D38 W52 P53 E77 W105 F169 I170 C171
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:8pd6, PDBe:8pd6, PDBj:8pd6
PDBsum8pd6
PubMed38116426
UniProtQ8NG06|TRI58_HUMAN E3 ubiquitin-protein ligase TRIM58 (Gene Name=TRIM58)

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