Structure of PDB 4u5j Chain B Binding Site BS01

Receptor Information
>4u5j Chain B (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 IDRXT
InChIInChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
InChIKeyHFNKQEVNSGCOJV-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
ACDLabs 12.01N#CCC(n1ncc(c1)c3ncnc2c3ccn2)C4CCCC4
CACTVS 3.385N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@H](CC#N)C4CCCC4
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)c3cnn(c3)C(CC#N)C4CCCC4
FormulaC17 H18 N6
Name(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile;
Ruxolitinib
ChEMBLCHEMBL1789941
DrugBankDB08877
ZINCZINC000043207851
PDB chain4u5j 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4u5j c-Src Binds to the Cancer Drug Ruxolitinib with an Active Conformation
Resolution2.26 Å
Binding residue
(original residue number in PDB)		A293 K295 M341 A390 L393
Binding residue
(residue number reindexed from 1)		A35 K37 M83 A132 L135
Annotation score1
Binding affinityMOAD: ic50=2.92uM
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 F158
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:4u5j, PDBe:4u5j, PDBj:4u5j
PDBsum4u5j
PubMed25197973
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

[Back to BioLiP]