Structure of PDB 5xp5 Chain A Binding Site BS01

Receptor Information
>5xp5 Chain A (length=267) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFL
QEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYL
RLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLA
RLIEGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGM
VNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFL
EDYFTSTEPQYQPGENL
Ligand information
Ligand ID8BU
InChIInChI=1S/C11H17FN5O12P3/c12-11(31(22,23)29-32(24,25)26)30(20,21)27-1-4-6(18)7(19)10(28-4)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10-11,18-19H,1H2,(H,20,21)(H,22,23)(H2,13,14,15)(H2,24,25,26)/t4-,6-,7-,10-,11+/m1/s1
InChIKeyXKSDFFGXFUDVBD-MYGYUQIRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([C@H](F)P(=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)[CH](F)[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)[C@H](F)[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(C(F)P(=O)(O)OP(=O)(O)O)O)O)O)N
FormulaC11 H17 F N5 O12 P3
Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[(S)-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
ChEMBL
DrugBank
ZINC
PDB chain5xp5 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xp5 Remarkably Stereospecific Utilization of ATP alpha , beta-Halomethylene Analogues by Protein Kinases.
Resolution2.101 Å
Binding residue
(original residue number in PDB)		G274 F278 V281 A293 E339 Y340 M341 L393 D404
Binding residue
(residue number reindexed from 1)		G16 F20 V23 A35 E81 Y82 M83 L135 D146
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D128 R130 A132 N133 D146
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:5xp5, PDBe:5xp5, PDBj:5xp5
PDBsum5xp5
PubMed28535041
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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