Structure of PDB 6gla Chain B Binding Site BS01

Receptor Information
>6gla Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGP
DQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRD
FLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRALAARNILVESEAH
VKIADFGLAKLLPLDKDYYVVRQSPIFWYAPESLSDNIFSRQSDVWSFGV
VLYELFTYCDKSCSPSAEFLRMMERDVPALSRLLELLEEGQRLPAPPACP
AEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSR
Ligand information
Ligand IDF4B
InChIInChI=1S/C21H19N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h4,7-10,12-14H,1-3,5-6H2,(H,23,24)/b7-4+
InChIKeyUUVPPNMLZDVPOR-QPJJXVBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N#C/C=C/c1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
OpenEye OEToolkits 2.0.6c1cc(oc1C=CC#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4
OpenEye OEToolkits 2.0.6c1cc(oc1/C=C/C#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4
CACTVS 3.385N#CC=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
FormulaC21 H19 N5 O
Name(~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile
ChEMBLCHEMBL4128266
DrugBank
ZINC
PDB chain6gla Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gla Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
Resolution1.92 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)		L16 V24 A41 Y92 L93 C97 R99 D100 R141 L144
Annotation score1
Binding affinityMOAD: ic50=27nM
BindingDB: IC50=0.210000nM,EC50=740nM
Enzymatic activity
Catalytic site (original residue number in PDB) A949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) A137 A139 R141 N142 D155
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6gla, PDBe:6gla, PDBj:6gla
PDBsum6gla
PubMed29852068
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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