Structure of PDB 4rix Chain B Binding Site BS01

Receptor Information
>4rix Chain B (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEK
VKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQ
LITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRD
LAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAVPIKWMALESILHRIY
THQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTI
DVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGD
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4rix Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rix Structural analysis of the EGFR/HER3 heterodimer reveals the molecular basis for activating HER3 mutations.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		L694 F699 A719 L768 M769 G772 C773 L820 D831
Binding residue
(residue number reindexed from 1)		L31 F36 A56 L105 M106 G109 C110 L157 D168
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D813 A815 R817 N818 D831
Catalytic site (residue number reindexed from 1) D150 A152 R154 N155 D168
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:4rix, PDBe:4rix, PDBj:4rix
PDBsum4rix
PubMed25468994
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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