Structure of PDB 4ff8 Chain A Binding Site BS01

Receptor Information
>4ff8 Chain A (length=169) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEFDHPHVAKLVILPFMKHGDLHAFLLASRIPLQTLVRFMVDIACGMEYL
SSRNFIHRDLAARNCMLAEDMTVCVAVKWLALESLADNLYTVHSDVWAFG
VTMWEIMTRGQTPYAGIENAEIYNYLIGGNRLKQPPECMVYDLMYQCWSA
DPKQRPSFTCLRMELENIL
Ligand information
Ligand ID14S
InChIInChI=1S/C25H34N6O3/c1-34-21-11-5-2-8-18(21)16-27-25-28-17-20(23(30-25)29-19-9-3-4-10-19)24(33)26-13-7-15-31-14-6-12-22(31)32/h2,5,8,11,17,19H,3-4,6-7,9-10,12-16H2,1H3,(H,26,33)(H2,27,28,29,30)
InChIKeyZXZLVQGNVOKCAS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccccc1CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2
OpenEye OEToolkits 1.7.6COc1ccccc1CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O
ACDLabs 12.01O=C4N(CCCNC(=O)c2cnc(nc2NC1CCCC1)NCc3ccccc3OC)CCC4
FormulaC25 H34 N6 O3
Name4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
ChEMBLCHEMBL2312301
DrugBank
ZINCZINC000095597132
PDB chain4ff8 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ff8 Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A571 L593 P594 F595 M596 K597 G599 D600 M652 A662
Binding residue
(residue number reindexed from 1)		A9 L14 P15 F16 M17 K18 G20 D21 M66 A76
Annotation score1
Binding affinityMOAD: ic50=0.4uM
PDBbind-CN: -logKd/Ki=6.40,IC50=0.40uM
Enzymatic activity
Catalytic site (original residue number in PDB) D645 A647 R649 N650
Catalytic site (residue number reindexed from 1) D59 A61 R63 N64
Enzyme Commision number 2.7.10.1: receptor 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
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Biological Process
External links
PDB RCSB:4ff8, PDBe:4ff8, PDBj:4ff8
PDBsum4ff8
PubMed23312472
UniProtP55144|TYRO3_MOUSE Tyrosine-protein kinase receptor TYRO3 (Gene Name=Tyro3)

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