Structure of PDB 5khx Chain A Binding Site BS01

Receptor Information
>5khx Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTHFEKRFLKRIRDLGKVELCRYDPEGDNTGEQVAVKSLKNHIADLKKEI
EILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKIN
LKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTK
AIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLT
YCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQ
LMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID6TE
InChIInChI=1S/C12H17N5O2S/c1-17(9-5-8(6-9)16-20(2,18)19)12-10-3-4-13-11(10)14-7-15-12/h3-4,7-9,16H,5-6H2,1-2H3,(H,13,14,15)/t8-,9+
InChIKeyQZOGHNDWZHFIJP-DTORHVGOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CN(c1c2cc[nH]c2ncn1)C3CC(C3)NS(=O)(=O)C
CACTVS 3.385CN([CH]1C[CH](C1)N[S](C)(=O)=O)c2ncnc3[nH]ccc23
CACTVS 3.385CN([C@H]1C[C@H](C1)N[S](C)(=O)=O)c2ncnc3[nH]ccc23
FormulaC12 H17 N5 O2 S
Name~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
ChEMBLCHEMBL4100431
DrugBank
ZINC
PDB chain5khx 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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PDB5khx Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G882 A906 E957 F958 L959 N1008 L1010 D1021
Binding residue
(residue number reindexed from 1)		G16 A35 E81 F82 L83 N132 L134 D145
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,IC50=14nM
BindingDB: IC50=90nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021 D1040
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145 D164
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:5khx, PDBe:5khx, PDBj:5khx
PDBsum5khx
PubMed27827355
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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