Structure of PDB 5d11 Chain B Binding Site BS01

Receptor Information
>5d11 Chain B (length=255) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLFLQEAQVMK
KLRHEKLVQLYAVVSEEPIYIVMEYMSKGCLLDFLKGEMGKYLRLPQLVD
MAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLFPIKW
TAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERG
YRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQ
PGENL
Ligand information
Ligand ID56G
InChIInChI=1S/C22H26N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h4-7,12-14H,1,8-11H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)
InChIKeyPSWJMRDJPWAQDI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4cccc(NC(=O)C=C)c4)n2
ACDLabs 12.01c1(nc(nc(c1)Nc2cc(nn2)C)Oc3cccc(c3)NC(=O)[C@H]=C)N4CCN(C)CC4
OpenEye OEToolkits 1.9.2Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3cccc(c3)NC(=O)C=C)N4CCN(CC4)C
FormulaC22 H26 N8 O2
NameN-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
ChEMBLCHEMBL3604921
DrugBank
ZINCZINC000263620906
PDB chain5d11 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5d11 Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L273 G274 A293 E339 M341 G344 C345 L393
Binding residue
(residue number reindexed from 1)		L17 G18 A37 E74 M76 G79 C80 L128
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D121 R123 A125 N126 D139 F146
Enzyme Commision number 2.7.10.2: non-specific 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:5d11, PDBe:5d11, PDBj:5d11
PDBsum5d11
PubMed26275028
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

[Back to BioLiP]