Structure of PDB 3zc6 Chain D Binding Site BS01

Receptor Information
>3zc6 Chain D (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPD
QQRDFQREIQILKALHSDFIVKYRGVSYSLRLVMEYLPSGCLRDFLQRHR
ARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADF
GLAKLLPLDKDYYVVRPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTY
CDKSCSPSAEFLRMMLSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPS
PQDRPSFSALGPQLDMLWS
Ligand information
Ligand IDVFC
InChIInChI=1S/C22H19FN8O2/c1-11(22(33)31-9-12(6-24)10-31)27-21(32)15-7-25-20-19(15)28-16(8-26-20)18-14-4-3-13(23)5-17(14)30(2)29-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,27,32)/t11-/m1/s1
InChIKeyAGTYRXOJPORGGM-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C(=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(cn3)c4c5ccc(cc5n(n4)C)F
CACTVS 3.385C[CH](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O)N5C[CH](C5)C#N
ACDLabs 12.01N#CC5CN(C(=O)C(NC(=O)c2cnc1ncc(nc12)c4nn(c3cc(F)ccc34)C)C)C5
CACTVS 3.385C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O)N5C[C@H](C5)C#N
OpenEye OEToolkits 1.9.2C[C@H](C(=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(cn3)c4c5ccc(cc5n(n4)C)F
FormulaC22 H19 F N8 O2
NameN-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBLCHEMBL2376147
DrugBank
ZINCZINC000095920563
PDB chain3zc6 Chain D Residue 2103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zc6 Strategic Use of Conformational Bias and Structure Based Design to Identify Potent Jak3 Inhibitors with Improved Selectivity Against the Jak Family and the Kinome.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		L828 G829 K830 G831 G834 S835 V836 A853 K855 M902 E903 Y904 L905 G908 L956
Binding residue
(residue number reindexed from 1)		L15 G16 K17 G18 G21 S22 V23 A40 K42 M84 E85 Y86 L87 G90 L138
Annotation score1
Binding affinityMOAD: ic50=0.6nM
BindingDB: IC50=0.600000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149
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:3zc6, PDBe:3zc6, PDBj:3zc6
PDBsum3zc6
PubMed23540648
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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