Structure of PDB 8qqy Chain A Binding Site BS01

Receptor Information
>8qqy Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGAGEVYKGMLKTKEVPVAIKTLYTEKQRVDFLGEA
GIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVL
QLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVL
EDDKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNH
EVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKL
IRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand IDWT3
InChIInChI=1S/C20H20FN5O3S/c1-29-18-10-13(6-7-17(18)21)16-12-23-20-25-14-4-2-5-15(11-14)30(27,28)24-9-3-8-22-19(16)26-20/h2,4-7,10-12,24H,3,8-9H2,1H3,(H2,22,23,25,26)
InChIKeyQPDPAWXTOAVKLC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccc1F)c2cnc3nc2NCCCNS(=O)(=O)c4cccc(c4)N3
CACTVS 3.385COc1cc(ccc1F)c2cnc3Nc4cccc(c4)[S](=O)(=O)NCCCNc2n3
FormulaC20 H20 F N5 O3 S
Name6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
ChEMBL
DrugBank
ZINC
PDB chain8qqy Chain A Residue 1001 [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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PDB8qqy Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with JG165
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I619 A644 I645 K646 M667 T692 Y694 M695 G698 A699 L746 S756
Binding residue
(residue number reindexed from 1)		I15 A33 I34 K35 M53 T78 Y80 M81 G84 A85 L132 S142
Annotation score1
Enzymatic activity
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:8qqy, PDBe:8qqy, PDBj:8qqy
PDBsum8qqy
PubMed
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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