Structure of PDB 5d11 Chain A Binding Site BS01

Receptor Information
>5d11 Chain A (length=254) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSEAQV
MKKLRHEKLVQLYAVVSEEPIYIVMEYMSKGCLLDFLKGEMGKYLRLPQL
VDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLFPIKWT
APEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGY
RMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQP
GENL
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 A Residue 602 [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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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 Y340 M341 S342 G344 C345 L393
Binding residue
(residue number reindexed from 1)		L16 G17 A36 E76 Y77 M78 S79 G81 C82 L130
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.55,IC50=0.028uM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D123 R125 A127 N128 D141 F145
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

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Molecular Function
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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)

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