Structure of PDB 6db3 Chain A Binding Site BS01

Receptor Information
>6db3 Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQDQQRD
FQREIQILKALHSDFIVKYRGVSYGSLRLVMEYLPSGCLRDFLQRHRARL
DASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLA
KLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELF
TYCDKSCSPSAEFLRMMDVPALSRLLELLEEGQRLPAPPACPAEVHELMK
LCWAPSPQDRPSFSALGPQLDMLWS
Ligand information
Ligand IDG54
InChIInChI=1S/C17H15N5/c1-17(22-9-18)6-4-11-2-3-12(8-14(11)17)15-13-5-7-19-16(13)21-10-20-15/h2-3,5,7-8,10,22H,4,6H2,1H3,(H,19,20,21)/t17-/m0/s1
InChIKeyPTCVBQDKOCSZKC-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C]1(CCc2ccc(cc12)c3ncnc4[nH]ccc34)NC#N
CACTVS 3.385C[C@@]1(CCc2ccc(cc12)c3ncnc4[nH]ccc34)NC#N
ACDLabs 12.01n4c3ncnc(c1cc2c(cc1)CCC2(NC#N)C)c3cc4
OpenEye OEToolkits 2.0.6C[C@@]1(CCc2c1cc(cc2)c3c4cc[nH]c4ncn3)NC#N
OpenEye OEToolkits 2.0.6CC1(CCc2c1cc(cc2)c3c4cc[nH]c4ncn3)NC#N
FormulaC17 H15 N5
Name[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide
ChEMBLCHEMBL4279720
DrugBank
ZINC
PDB chain6db3 Chain A Residue 4000 [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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PDB6db3 Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		L828 A853 K855 M902 Y904 L905 N954 L956 D967
Binding residue
(residue number reindexed from 1)		L15 A40 K42 M81 Y83 L84 N133 L135 D146
Annotation score1
Binding affinityMOAD: ic50=56nM
PDBbind-CN: -logKd/Ki=7.25,IC50=56nM
BindingDB: IC50=56nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146
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:6db3, PDBe:6db3, PDBj:6db3
PDBsum6db3
PubMed30423248
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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