Structure of PDB 4fz6 Chain A Binding Site BS01

Receptor Information
>4fz6 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSFGTVKKGYYQMKKVVKTVAVKILKPALKDELLA
EANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDK
NIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKAL
RADENYYKAKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPY
RGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVE
LRLRNYYYDVVNEGHH
Ligand information
Ligand ID0VG
InChIInChI=1S/C22H22N6/c1-16-7-6-13-27(16)21-11-5-10-20(25-21)24-19-15-18(17-8-3-2-4-9-17)26-28-14-12-23-22(19)28/h2-5,8-12,14-16H,6-7,13H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyOLNOLIZABHZSEW-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H]1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5ccccc5
CACTVS 3.370C[C@H]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2
OpenEye OEToolkits 1.7.6CC1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5ccccc5
CACTVS 3.370C[CH]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2
ACDLabs 12.01n1ccn2nc(cc(c12)Nc4nc(N3C(C)CCC3)ccc4)c5ccccc5
FormulaC22 H22 N6
NameN-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine
ChEMBLCHEMBL3920431
DrugBank
ZINCZINC000095571748
PDB chain4fz6 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]
PDB4fz6 Rational design of highly selective spleen tyrosine kinase inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V385 A400 M450 A451 E452 G454 L501
Binding residue
(residue number reindexed from 1)		V21 A36 M81 A82 E83 G85 L132
Annotation score1
Binding affinityMOAD: ic50=127nM
PDBbind-CN: -logKd/Ki=6.90,IC50=127nM
BindingDB: IC50=127nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D125 A127 R129 N130 D143 K160
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:4fz6, PDBe:4fz6, PDBj:4fz6
PDBsum4fz6
PubMed23151054
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

[Back to BioLiP]