Structure of PDB 7erk Chain B Binding Site BS01

Receptor Information
>7erk Chain B (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN
Ligand information
Ligand ID1N1
InChIInChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKeyZBNZXTGUTAYRHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl
ACDLabs 12.01Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C
CACTVS 3.370Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4
FormulaC22 H26 Cl N7 O2 S
NameN-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE;
Dasatinib
ChEMBLCHEMBL1421
DrugBankDB01254
ZINCZINC000003986735
PDB chain7erk Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7erk Repositioning of the Anthelmintic Drugs Bithionol and Triclabendazole as Transthyretin Amyloidogenesis Inhibitors.
Resolution1.703 Å
Binding residue
(original residue number in PDB)		K15 A108 A109 L110 S117
Binding residue
(residue number reindexed from 1)		K6 A99 A100 L101 S108
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7erk, PDBe:7erk, PDBj:7erk
PDBsum7erk
PubMed34547896
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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