Structure of PDB 8haq Chain B Binding Site BS01

Receptor Information
>8haq Chain B (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLAQVMKKLRH
EKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQ
IASGMAYVERMNYVHRDLRAANILVGENLVCKVADPIKWTAPEAALYGRF
TIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPE
SLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGEN
Ligand information
Ligand IDL1N
InChIInChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,25,27H,(H,22,26)/b23-11+
InChIKeyCDNIYBIKHDLGMT-FOKLQQMPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Cc3c4c(ccc5c4scn5)[nH]c3O
CACTVS 3.385Oc1[nH]c2ccc3ncsc3c2c1C=Nc4ccc(cc4)[S](=O)(=O)Nc5ccccn5
OpenEye OEToolkits 2.0.7c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=C/c3c4c(ccc5c4scn5)[nH]c3O
FormulaC21 H15 N5 O3 S2
Name4-[(~{E})-(7-oxidanyl-6~{H}-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-~{N}-pyridin-2-yl-benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000100992764
PDB chain8haq Chain B Residue 601 [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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PDB8haq The complex of Src with GW8510
Resolution2.27 Å
Binding residue
(original residue number in PDB)		V271 L273 V281 A293 Y340 M341 G344 L393
Binding residue
(residue number reindexed from 1)		V15 L17 V25 A37 Y71 M72 G75 L124
Annotation score1
Enzymatic activity
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
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Biological Process
External links
PDB RCSB:8haq, PDBe:8haq, PDBj:8haq
PDBsum8haq
PubMed
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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