Structure of PDB 6db4 Chain A Binding Site BS01

Receptor Information
>6db4 Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQGPDQQ
RDFQREIQILKALHSDFIVKYRGVSYSLRLVMEYLPSGCLRDFLQRHRAR
LDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGL
AKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYEL
FTYCDKSCSPSAEFLRMMDVPALSRLLELLEEGQRLPAPPACPAEVHELM
KLCWAPSPQDRPSFSALGPQLDMLWS
Ligand information
Ligand IDG4Y
InChIInChI=1S/C22H19N5/c23-12-25-19-9-8-15-6-7-16(10-17(15)19)21-20-18(14-4-2-1-3-5-14)11-24-22(20)27-13-26-21/h1-7,10-13,19H,8-9H2,(H2,23,25)(H,24,26,27)/t19-/m0/s1
InChIKeyHLJVDQSXUUSDJP-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385N=CN[CH]1CCc2ccc(cc12)c3ncnc4[nH]cc(c5ccccc5)c34
CACTVS 3.385N=CN[C@H]1CCc2ccc(cc12)c3ncnc4[nH]cc(c5ccccc5)c34
OpenEye OEToolkits 2.0.6[H]/N=C/N[C@H]1CCc2c1cc(cc2)c3c4c(c[nH]c4ncn3)c5ccccc5
ACDLabs 12.01n3c1ncnc(c1c(c2ccccc2)c3)c4cc5c(cc4)CCC5NC=[N@H]
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c[nH]c3c2c(ncn3)c4ccc5c(c4)C(CC5)NC=N
FormulaC22 H19 N5
NameN-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide
ChEMBL
DrugBank
ZINC
PDB chain6db4 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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PDB6db4 Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
Resolution1.662 Å
Binding residue
(original residue number in PDB)		L828 V836 A853 E903 Y904 L905 C909 D912 R953 L956 D967
Binding residue
(residue number reindexed from 1)		L15 V23 A40 E83 Y84 L85 C89 D92 R133 L136 D147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.31,IC50=49nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D129 A131 R133 N134 D147
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6db4, PDBe:6db4, PDBj:6db4
PDBsum6db4
PubMed30423248
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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