Structure of PDB 4wnm Chain A Binding Site BS01

Receptor Information
>4wnm Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNPAL
KDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQN
RHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDF
GLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMW
EAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDV
ENRPGFAAVELRLRNYYYDVVNH
Ligand information
Ligand ID3RT
InChIInChI=1S/C24H29N7O2/c1-2-19(14-16-6-10-32-11-7-16)31-22(3-1)27-24(30-31)26-18-4-5-20-21(15-18)28-29-23(20)25-17-8-12-33-13-9-17/h1-5,15-17H,6-14H2,(H,26,30)(H2,25,28,29)
InChIKeySHDAHIVOLRESPS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(n2c(c1)nc(n2)Nc3ccc4c(c3)[nH]nc4NC5CCOCC5)CC6CCOCC6
CACTVS 3.385C1CC(CCO1)Cc2cccc3nc(Nc4ccc5c([nH]nc5NC6CCOCC6)c4)nn23
ACDLabs 12.01n6c(NC1CCOCC1)c5ccc(Nc2nc3cccc(n3n2)CC4CCOCC4)cc5n6
FormulaC24 H29 N7 O2
NameN~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine
ChEMBL
DrugBank
ZINCZINC000139737242
PDB chain4wnm 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

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PDB4wnm A Novel Triazolopyridine-Based Spleen Tyrosine Kinase Inhibitor That Arrests Joint Inflammation.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L377 A400 M448 M450 A451 G454 P455 K458 N499 L501 S511 D512
Binding residue
(residue number reindexed from 1)		L18 A41 M85 M87 A88 G91 P92 K95 N136 L138 S148 D149
Annotation score1
Binding affinityMOAD: Ki=18nM
PDBbind-CN: -logKd/Ki=7.59,IC50=0.026uM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 K170
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:4wnm, PDBe:4wnm, PDBj:4wnm
PDBsum4wnm
PubMed26756335
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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