Structure of PDB 6dud Chain A Binding Site BS01

Receptor Information
>6dud Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQGPDQQ
RDFQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRARL
DASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLA
KLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELF
TYCDKSCSPSAEFLRMMALSRLLELLEEGQRLPAPPACPAEVHELMKLCW
APSPQDRPSFSALGPQLDMLWS
Ligand information
Ligand IDHB4
InChIInChI=1S/C16H15N5/c17-8-19-14-4-3-10-1-2-11(7-13(10)14)15-12-5-6-18-16(12)21-9-20-15/h1-2,5-9,14H,3-4H2,(H2,17,19)(H,18,20,21)/t14-/m0/s1
InChIKeyQXEVLNXNYUXLSG-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1c3c4cc[nH]c4ncn3)C(CC2)NC=N
ACDLabs 12.01c41c(CCC1N\C=N)ccc(c3c2ccnc2ncn3)c4
CACTVS 3.385N=CN[C@H]1CCc2ccc(cc12)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.6c1cc2c(cc1c3c4cc[nH]c4ncn3)[C@H](CC2)NC=N
CACTVS 3.385N=CN[CH]1CCc2ccc(cc12)c3ncnc4[nH]ccc34
FormulaC16 H15 N5
NameN-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide
ChEMBL
DrugBank
ZINC
PDB chain6dud Chain A Residue 1201 [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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PDB6dud Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		L828 A853 Y904 L905 C909 D912 L956
Binding residue
(residue number reindexed from 1)		L15 A40 Y83 L84 C88 D91 L135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.59,IC50=256nM
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
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Biological Process
External links
PDB RCSB:6dud, PDBe:6dud, PDBj:6dud
PDBsum6dud
PubMed30423248
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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