Structure of PDB 4jrv Chain A Binding Site BS01

Receptor Information
>4jrv Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCL
LDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTP
QHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVW
SYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMV
KCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDDMDDVVDADEYLIP
Ligand information
Ligand IDKJV
InChIInChI=1S/C32H33N5O3/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/h3-9,11-16,19,21,26,38H,10,17-18,20H2,1-2H3,(H,35,39)(H,33,34,36)/t26-/m1/s1
InChIKeyKPTUKIAZZFDEOC-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5
CACTVS 3.370CN(C)CCCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5
CACTVS 3.370CN(C)CCCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5
ACDLabs 12.01O=C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)CCCN(C)C
FormulaC32 H33 N5 O3
Name4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide
ChEMBLCHEMBL2347960
DrugBank
ZINCZINC000095602148
PDB chain4jrv Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jrv Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L694 V702 A719 K721 T766 Q767 M769 G772 N818 L820 D831
Binding residue
(residue number reindexed from 1)		L23 V31 A48 K50 T92 Q93 M95 G98 N144 L146 D157
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.54,IC50=29nM
BindingDB: IC50=29nM
Enzymatic activity
Catalytic site (original residue number in PDB) D813 A815 R817 N818 D831 G850
Catalytic site (residue number reindexed from 1) D139 A141 R143 N144 D157 G176
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:4jrv, PDBe:4jrv, PDBj:4jrv
PDBsum4jrv
PubMed23611691
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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