Structure of PDB 2r4b Chain A Binding Site BS01

Receptor Information
>2r4b Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVEPLTPSGTAPNQAQLRILKETELKRVKVLGSGAFGTVYKGIWVPEGET
VKIPVAIKILNANVEFMDEALIMASMDHPHLVRLLGVCLSPTIQLVTQLM
PHGCLLEYVHEHKDNIGSQLLLNWCVQIAKGMMYLEERRLVHRDLAARNV
LVKSPNHVKITDFGLARLLEGDEKEYNADGGKMPIKWMALECIHYRKFTH
QSDVWSYGVTIWELMTFGGKPYDGIPTREIPDLLEKGERLPQPPICTIDV
YMVMVKCWMIDADSRPKFKELAAEFSRMARDPQRYLVIQGDD
Ligand information
Ligand IDGW7
InChIInChI=1S/C21H17ClFN3OS/c1-2-16-10-18-20(28-16)21(25-12-24-18)26-15-6-7-19(17(22)9-15)27-11-13-4-3-5-14(23)8-13/h3-10,12H,2,11H2,1H3,(H,24,25,26)
InChIKeyABWPTSQSOHEFDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1cc2c(s1)c(ncn2)Nc3ccc(c(c3)Cl)OCc4cccc(c4)F
CACTVS 3.341CCc1sc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2c1
ACDLabs 10.04Fc1cccc(c1)COc2ccc(cc2Cl)Nc4ncnc3c4sc(c3)CC
FormulaC21 H17 Cl F N3 O S
NameN-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine
ChEMBL
DrugBank
ZINCZINC000038969783
PDB chain2r4b Chain A Residue 1 [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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PDB2r4b 6-Ethynylthieno[3,2-d]- and 6-ethynylthieno[2,3-d]pyrimidin-4-anilines as tunable covalent modifiers of ErbB kinases.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A749 K751 M772 V781 L783 L794 T796 M799 C803 L850 T860 D861 F862
Binding residue
(residue number reindexed from 1)		A56 K58 M73 V82 L84 L95 T97 M100 C104 L151 T161 D162 F163
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.18,IC50=66nM
Enzymatic activity
Catalytic site (original residue number in PDB) D843 A845 R847 N848 D861 G880
Catalytic site (residue number reindexed from 1) D144 A146 R148 N149 D162 G181
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:2r4b, PDBe:2r4b, PDBj:2r4b
PDBsum2r4b
PubMed18287036
UniProtQ15303|ERBB4_HUMAN Receptor tyrosine-protein kinase erbB-4 (Gene Name=ERBB4)

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