Structure of PDB 3lzb Chain A Binding Site BS02

Receptor Information
>3lzb Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATS
PKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYV
REHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVK
ITDFGLKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGI
PASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEF
SKMARDPQRYLVIQG
Ligand information
Ligand IDITI
InChIInChI=1S/C33H29N7O2S/c41-29(21-23-5-2-1-3-6-23)35-26-8-4-7-24(22-26)30-31(40-17-20-43-33(40)38-30)28-13-14-34-32(37-28)36-25-9-11-27(12-10-25)39-15-18-42-19-16-39/h1-14,17,20,22H,15-16,18-19,21H2,(H,35,41)(H,34,36,37)
InChIKeyBFTPDUXUTFGDLP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccc(cc6)N7CCOCC7)n5
ACDLabs 12.01O=C(Nc6cccc(c1nc5sccn5c1c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)c6)Cc7ccccc7
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(=O)Nc2cccc(c2)c3c(n4ccsc4n3)c5ccnc(n5)Nc6ccc(cc6)N7CCOCC7
FormulaC33 H29 N7 O2 S
NameN-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide
ChEMBLCHEMBL1090356
DrugBank
ZINCZINC000049780786
PDB chain3lzb Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lzb Imidazo[2,1-b]thiazoles: multitargeted inhibitors of both the insulin-like growth factor receptor and members of the epidermal growth factor family of receptor tyrosine kinases.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L694 V702 A719 K721 M742 C751 L753 L764 T766 M769 P770 F771 G772 L820 T830 D831 F832 L834
Binding residue
(residue number reindexed from 1)		L16 V24 A41 K43 M64 C73 L75 L86 T88 M91 P92 F93 G94 L142 T152 D153 F154 L156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.20,IC50=63nM
BindingDB: Ki=32nM
Enzymatic activity
Catalytic site (original residue number in PDB) D813 A815 R817 N818 D831
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3lzb, PDBe:3lzb, PDBj:3lzb
PDBsum3lzb
PubMed20346655
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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