Structure of PDB 4feq Chain A Binding Site BS01

Receptor Information
>4feq Chain A (length=224) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQQFTLGRMLGKGSVREAQLKDGSFVKVAVKMLFLREAACMKEFDHPHVA
KLVGVSPMVILPFMKHGDLHAFLLASRIPLQTLVRFMVDIACGMEYLSSR
NFIHRDLAARNCMLAEDMTVCVADFGVKWLALESLADNLYTVHSDVWAFG
VTMWEIMTRGQTPYAGIENAEIYNYLIGGNRLKQPPECMEEVYDLMYQCW
SADPKQRPSFTCLRMELENILGHL
Ligand information
Ligand ID0T8
InChIInChI=1S/C24H33N7O2/c32-21-7-3-15-31(21)16-4-11-26-23(33)20-17-28-24(27-14-10-18-8-12-25-13-9-18)30-22(20)29-19-5-1-2-6-19/h8-9,12-13,17,19H,1-7,10-11,14-16H2,(H,26,33)(H2,27,28,29,30)
InChIKeyGAAYKHMHVHFOKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C4N(CCCNC(=O)c2cnc(nc2NC1CCCC1)NCCc3ccncc3)CCC4
OpenEye OEToolkits 1.7.6c1cnccc1CCNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O
CACTVS 3.370O=C1CCCN1CCCNC(=O)c2cnc(NCCc3ccncc3)nc2NC4CCCC4
FormulaC24 H33 N7 O2
Name4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide
ChEMBLCHEMBL2312308
DrugBank
ZINCZINC000095596085
PDB chain4feq Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4feq Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L514 A538 L593 F595 M596 K597 H598 M652 D663
Binding residue
(residue number reindexed from 1)		L10 A29 L61 F63 M64 K65 H66 M113 D124
Annotation score1
Binding affinityMOAD: ic50=1.1uM
PDBbind-CN: -logKd/Ki=5.96,IC50=1.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D645 A647 R649 N650 D663
Catalytic site (residue number reindexed from 1) D106 A108 R110 N111 D124
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4feq, PDBe:4feq, PDBj:4feq
PDBsum4feq
PubMed23312472
UniProtP55144|TYRO3_MOUSE Tyrosine-protein kinase receptor TYRO3 (Gene Name=Tyro3)

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