Structure of PDB 6ggh Chain B Binding Site BS01

Receptor Information
>6ggh Chain B (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLGN
HIADLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSGSLKEYLPKNK
NKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDF
GLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLH
ELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPD
EVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDEYQ
InChIInChI=1S/C25H31N7O2/c1-15-13-27-25(30-24(34)17-7-8-17)29-21(15)19-14-26-22-18(19)5-4-6-20(22)28-23(33)16(2)32-11-9-31(3)10-12-32/h4-6,13-14,16-17,26H,7-12H2,1-3H3,(H,28,33)(H,27,29,30,34)/t16-/m1/s1
InChIKeyIMKONRLYDLGQAV-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5CC5)ncc4C
CACTVS 3.385C[C@@H](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5CC5)ncc4C
OpenEye OEToolkits 2.0.6Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)C(C)N4CCN(CC4)C)NC(=O)C5CC5
OpenEye OEToolkits 2.0.6Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)[C@@H](C)N4CCN(CC4)C)NC(=O)C5CC5
FormulaC25 H31 N7 O2
Name~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide
ChEMBLCHEMBL4588587
DrugBank
ZINC
PDB chain6ggh Chain B 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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PDB6ggh Inhibition of local lung inflammation by a potent and selective JAK1 inhibitor; activation of JAK1, but not JAK3, is critical to IL-4R mediated immune cell signalling
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L881 G882 A906 E957 F958 L959 P960 G962 D1003 R1007 L1010 D1021 D1042
Binding residue
(residue number reindexed from 1)		L19 G20 A44 E85 F86 L87 P88 G90 D131 R135 L138 D149 D170
Annotation score1
Binding affinityBindingDB: IC50=180nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D131 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:6ggh, PDBe:6ggh, PDBj:6ggh
PDBsum6ggh
PubMed
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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