Structure of PDB 5lwm Chain A Binding Site BS01

Receptor Information
>5lwm Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPD
QQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDF
LQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRALAARNILVESEAHV
KIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSF
GVVLYELFTYCDKSCSPSAEFLRMMGSERDVPALSRLLELLEEGQRLPAP
PACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSR
Ligand information
Ligand ID79T
InChIInChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12-
InChIKeyGJMZWYLOARVASY-QINSGFPZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)C(=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N
OpenEye OEToolkits 2.0.5CN(C)C(=O)C(=Cc1ccc(o1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)C#N
CACTVS 3.385CN(C)C(=O)\C(=C/c1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N
FormulaC24 H24 N6 O2
Name2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide
ChEMBL
DrugBank
ZINCZINC000584905015
PDB chain5lwm Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lwm Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		L828 V836 A853 Y904 L905 C909 R911 D912 R953 L956
Binding residue
(residue number reindexed from 1)		L15 V23 A40 Y91 L92 C96 R98 D99 R140 L143
Annotation score1
Binding affinityMOAD: Kd=0.00134uM
PDBbind-CN: -logKd/Ki=8.87,Kd=1.34nM
BindingDB: EC50=237nM,IC50=0.130000nM
Enzymatic activity
Catalytic site (original residue number in PDB) A949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) A136 A138 R140 N141 D154
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:5lwm, PDBe:5lwm, PDBj:5lwm
PDBsum5lwm
PubMed27840070
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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