Structure of PDB 4o2p Chain A Binding Site BS01

Receptor Information
>4o2p Chain A (length=265) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPMSPEAFL
QEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYL
RLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLA
RLIEDFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVN
REVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLED
YFTSTEPQYQPGENL
Ligand information
Ligand ID11V
InChIInChI=1S/C25H27ClN6OS/c26-22(19-7-3-1-4-8-19)18-32-24-21(17-27-32)23(28-20-9-5-2-6-10-20)29-25(30-24)34-16-13-31-11-14-33-15-12-31/h1-10,17,22H,11-16,18H2,(H,28,29,30)/t22-/m0/s1
InChIKeyVXPRLPJXOGZRAZ-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl
ACDLabs 12.01ClC(c1ccccc1)Cn4ncc3c(nc(SCCN2CCOCC2)nc34)Nc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl
CACTVS 3.370Cl[CH](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5
CACTVS 3.370Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5
FormulaC25 H27 Cl N6 O S
Name1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL3393979
DrugBank
ZINCZINC000071316078
PDB chain4o2p 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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PDB4o2p Combining X-ray Crystallography and Molecular Modeling toward the Optimization of Pyrazolo[3,4-d]pyrimidines as Potent c-Src Inhibitors Active in Vivo against Neuroblastoma.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 K295 I336 T338 Y340 M341 G344 L393 D404
Binding residue
(residue number reindexed from 1)		L17 V25 A37 K39 I78 T80 Y82 M83 G86 L135 D146
Annotation score1
Binding affinityMOAD: Ki=0.2uM
PDBbind-CN: -logKd/Ki=6.70,Ki=0.20uM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D128 R130 A132 N133 D146 F156
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:4o2p, PDBe:4o2p, PDBj:4o2p
PDBsum4o2p
PubMed25469771
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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