Structure of PDB 3w2p Chain A Binding Site BS01

Receptor Information
>3w2p Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFG
CLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGRAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSD
VWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMI
MVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSDMDDV
VDADEYLI
Ligand information
Ligand IDW2P
InChIInChI=1S/C27H28ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3,5-6,8-10,13,15-17H,4,7,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35)
InChIKeyNYVVVTXEFVDYBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
ACDLabs 12.01FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CCCN(C)C)ccc4
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)NCCn1ccc2c1c(ncn2)Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F
FormulaC27 H28 Cl F3 N6 O2
NameN-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide
ChEMBL
DrugBank
ZINCZINC000098209545
PDB chain3w2p Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w2p Structure-Based Approach for the Discovery of Pyrrolo[3,2-d]pyrimidine-Based EGFR T790M/L858R Mutant Inhibitors.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 K745 I759 E762 M766 L788 M790 M793 C797
Binding residue
(residue number reindexed from 1)		L22 V30 A47 K49 I63 E66 M70 L92 M94 M97 C101
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.09,IC50=8100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1) D141 A143 R145 N146 D159 G178
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
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Biological Process
External links
PDB RCSB:3w2p, PDBe:3w2p, PDBj:3w2p
PDBsum3w2p
PubMed24900643
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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