Structure of PDB 5ia0 Chain A Binding Site BS01

Receptor Information
>5ia0 Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTKEVPVAIKTLKAGYTEKQR
VDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREK
DGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSD
FGIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEV
MKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIR
APDSLKTLADFDP
Ligand information
Ligand IDA5B
InChIInChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyZLHFILGSQDJULK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C(=O)O)F
CACTVS 3.385COc1cccc(F)c1C2=NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(Cl)cc25
ACDLabs 12.01COc1cc(ccc1C(O)=O)Nc2nc3c(cn2)CN=C(c4c3ccc(Cl)c4)c5c(F)cccc5OC
FormulaC27 H20 Cl F N4 O4
Namealisertib
ChEMBLCHEMBL483158
DrugBankDB05220
ZINCZINC000040939534
PDB chain5ia0 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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PDB5ia0 Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
Resolution1.948 Å
Binding residue
(original residue number in PDB)		I619 A621 V627 A644 K646 Y694 M695 E696 G698 K702 L746
Binding residue
(residue number reindexed from 1)		I16 A18 V24 A37 K39 Y87 M88 E89 G91 K95 L139
Annotation score1
Binding affinityMOAD: Kd=187nM
PDBbind-CN: -logKd/Ki=6.73,Kd=187nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150 P154
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:5ia0, PDBe:5ia0, PDBj:5ia0
PDBsum5ia0
PubMed27768280
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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