Structure of PDB 1ksw Chain A Binding Site BS01

Receptor Information
>1ksw Chain A (length=450) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIP
SNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGA
YCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKH
ADGLCHRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWM
GTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEP
IYIVGEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYV
HRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEA
ALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPC
PPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand IDNBS
InChIInChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1
InChIKeyMRHGMAGSDAQUFH-LSCFUAHRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCc4ccccc4)ncnc23
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@@](=O)(O)OP(=O)(O)O)O)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)NCc3ccccc3)C(O)C4O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)n2cnc3c(NCc4ccccc4)ncnc23
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)O)O)O
FormulaC17 H21 N5 O10 P2
NameN6-BENZYL ADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL1234640
DrugBankDB01893
ZINC
PDB chain1ksw Chain A Residue 1 [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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PDB1ksw Mutant tyrosine kinases with unnatural nucleotide specificity retain the structure and phospho-acceptor specificity of the wild-type enzyme.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G276 V281 A293 K295 V323 G338 E339 Y340 M341 L393
Binding residue
(residue number reindexed from 1)		G193 V198 A210 K212 V240 G255 E256 Y257 M258 L310
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D303 R305 A307 N308 D321 F341
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:1ksw, PDBe:1ksw, PDBj:1ksw
PDBsum1ksw
PubMed11841936
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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