Structure of PDB 4f4p Chain A Binding Site BS01

Receptor Information
>4f4p Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDRKLLTLEDKELGSGNFGTVKKGYVKTVAVKILKPALKDELLAEANVMQ
QLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELV
HQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENY
YKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRG
MKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELR
LRNYYYDVVNEG
Ligand information
Ligand ID0SB
InChIInChI=1S/C21H20F3N5/c22-21(23,24)16-7-8-26-20(14-16)28-19-6-2-5-18(27-19)15-3-1-4-17(13-15)29-11-9-25-10-12-29/h1-8,13-14,25H,9-12H2,(H,26,27,28)
InChIKeyFCPDILGNMHIWJE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370FC(F)(F)c1ccnc(Nc2cccc(n2)c3cccc(c3)N4CCNCC4)c1
ACDLabs 12.01FC(F)(F)c1cc(ncc1)Nc2nc(ccc2)c3cc(ccc3)N4CCNCC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N2CCNCC2)c3cccc(n3)Nc4cc(ccn4)C(F)(F)F
FormulaC21 H20 F3 N5
NameN-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine
ChEMBLCHEMBL2069346
DrugBank
ZINCZINC000084706169
PDB chain4f4p Chain A Residue 701 [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]
PDB4f4p Highly potent aminopyridines as Syk kinase inhibitors.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		L377 V385 A400 M448 A451 G454 P455 N499 L501 S511
Binding residue
(residue number reindexed from 1)		L13 V21 A30 M73 A76 G79 P80 N124 L126 S136
Annotation score1
Binding affinityMOAD: ic50=0.6nM
PDBbind-CN: -logKd/Ki=9.22,IC50=0.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D119 A121 R123 N124 D137 K158
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:4f4p, PDBe:4f4p, PDBj:4f4p
PDBsum4f4p
PubMed22877633
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

[Back to BioLiP]