Structure of PDB 3svv Chain A Binding Site BS01

Receptor Information
>3svv Chain A (length=261) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGFGEVWMGTWNGTTRVAIKTLKPGTMSPEAF
LQEAQVMKKLRHEKLVQLYAVVSEEPIYIVCEYMSKGSLLDFLKGEMGKY
LRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGL
ARPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVL
DQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTS
TEPQYQPGENL
Ligand information
Ligand IDVSP
InChIInChI=1S/C17H22N6O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3/h5-8,10-11,22H,4,9H2,1-3H3,(H2,18,19,20)
InChIKeyCZDNNNYBOADUFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)C)CC
OpenEye OEToolkits 1.7.2CCS(=O)(=O)Nc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)C)N
CACTVS 3.370CC[S](=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
FormulaC17 H22 N6 O2 S
NameN-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide
ChEMBLCHEMBL3907668
DrugBank
ZINCZINC000095921263
PDB chain3svv Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3svv Chemical genetic strategy for targeting protein kinases based on covalent complementarity.
Resolution2.204 Å
Binding residue
(original residue number in PDB)		A293 K295 E310 V323 L325 C338 Y340 M341 L393
Binding residue
(residue number reindexed from 1)		A36 K38 E53 V66 L68 C81 Y83 M84 L136
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.94,IC50=114nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D129 R131 A133 N134 D147
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:3svv, PDBe:3svv, PDBj:3svv
PDBsum3svv
PubMed21852571
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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