Structure of PDB 2rgp Chain A Binding Site BS01

Receptor Information
>2rgp Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPVKIPVAIKELRKANKEIL
DEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIG
SQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAK
LLGAEEKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGI
PASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEF
SKMARDPQRYLVIQGDERMNFYRALMDVVDADEY
Ligand information
Ligand IDHYZ
InChIInChI=1S/C24H27FN8/c25-19-6-4-5-17(11-19)15-33-22-8-7-20(12-18(22)13-30-33)31-24-21(23(26)27-16-28-24)14-29-32-9-2-1-3-10-32/h4-8,11-13,16,29H,1-3,9-10,14-15H2,(H3,26,27,28,31)
InChIKeyIMHOFYWDXRUQBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(c4CNN5CCCCC5)N
CACTVS 3.341Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1CNN5CCCCC5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)F)Cn2c3ccc(cc3cn2)Nc4c(c(ncn4)N)CNN5CCCCC5
FormulaC24 H27 F N8
NameN-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine
ChEMBL
DrugBank
ZINCZINC000020149032
PDB chain2rgp 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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PDB2rgp 4-Amino-6-arylamino-pyrimidine-5-carbaldehyde hydrazones as potent ErbB-2/EGFR dual kinase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L718 A743 K745 C775 R776 L788 T790 M793 L844 T854 D855 F856
Binding residue
(residue number reindexed from 1)		L17 A38 K40 C65 R66 L78 T80 M83 L134 T144 D145 F146
Annotation score1
Binding affinityMOAD: ic50=0.03uM
PDBbind-CN: -logKd/Ki=7.52,IC50=0.03uM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145
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:2rgp, PDBe:2rgp, PDBj:2rgp
PDBsum2rgp
PubMed18653333
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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