Structure of PDB 3w32 Chain A Binding Site BS01

Receptor Information
>3w32 Chain A (length=317) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREA
TSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLD
YVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQH
VKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSY
GVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKC
WMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRA
LMDEEDMDDVVDADEYL
Ligand information
Ligand IDW32
InChIInChI=1S/C25H23ClF3N5O4S/c1-39(36,37)10-9-31-24(35)15-7-8-30-22-19(11-15)23(33-14-32-22)34-17-5-6-21(20(26)13-17)38-18-4-2-3-16(12-18)25(27,28)29/h2-6,11-14H,7-10H2,1H3,(H,31,35)(H2,30,32,33,34)
InChIKeyQRXMEGUJRZKMEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc3ncnc2c3C=C(C(=O)NCCS(=O)(=O)C)CCN2)ccc4
OpenEye OEToolkits 1.7.6CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F)NCC1
CACTVS 3.370C[S](=O)(=O)CCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3
FormulaC25 H23 Cl F3 N5 O4 S
Name4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
ChEMBLCHEMBL2348415
DrugBank
ZINCZINC000095603165
PDB chain3w32 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3w32 Design and synthesis of novel pyrimido[4,5-b]azepine derivatives as HER2/EGFR dual inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A743 K745 C775 R776 L788 T790 M793 L844 T854 D855 F856 F997
Binding residue
(residue number reindexed from 1)		A43 K45 C75 R76 L88 T90 M93 L144 T154 D155 F156 F297
Annotation score1
Binding affinityMOAD: ic50=75nM
PDBbind-CN: -logKd/Ki=7.12,IC50=75nM
BindingDB: IC50=75nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155 G174
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3w32, PDBe:3w32, PDBj:3w32
PDBsum3w32
PubMed23490150
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

[Back to BioLiP]