Structure of PDB 6jz0 Chain A Binding Site BS01

Receptor Information
>6jz0 Chain A (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELRATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFG
CLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSD
VWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMI
MVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLMDEEDMD
DVVDADEYLIP
Ligand information
Ligand IDCKO
InChIInChI=1S/C32H31N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b17-10+/t26-/m1/s1
InChIKeyNQAMTZUVRFRJCZ-VMMYIZNOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CC=CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5
CACTVS 3.385CN(C)CC=CC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5
OpenEye OEToolkits 2.0.7CN(C)C/C=C/C(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5
CACTVS 3.385CN(C)C\C=C\C(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5
FormulaC32 H31 N5 O3
NameE-4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
ChEMBLCHEMBL4521381
DrugBank
ZINC
PDB chain6jz0 Chain A Residue 1100 [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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PDB6jz0 Discovery of a Furanopyrimidine-Based Epidermal Growth Factor Receptor Inhibitor (DBPR112) as a Clinical Candidate for the Treatment of Non-Small Cell Lung Cancer.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 T790 M793 C797 D800 R841 L844 D855
Binding residue
(residue number reindexed from 1)		L23 V31 A48 T94 M97 C101 D104 R145 L148 D159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,IC50=15nM
BindingDB: IC50=0.043000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 R841 N842 D855
Catalytic site (residue number reindexed from 1) D141 R145 N146 D159
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:6jz0, PDBe:6jz0, PDBj:6jz0
PDBsum6jz0
PubMed31560541
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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