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Structure of PDB 5tq8 Chain A Binding Site BS01

Receptor Information
>5tq8 Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEE
HLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDY
LQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRV
KIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSF
GVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPR
PDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA
Ligand information
Ligand ID7GS
InChIInChI=1S/C31H31FN8O2/c1-2-18-13-27(41)22(32)14-21(18)19-6-7-20-24(12-19)37-38-29(20)30-35-23-8-11-40(17-26(23)36-30)31(42)25-15-34-28(16-33-25)39-9-4-3-5-10-39/h6-7,12-16,41H,2-5,8-11,17H2,1H3,(H,35,36)(H,37,38)
InChIKeyXDJGNPSZQSWJCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1cc(O)c(F)cc1c2ccc3c(c2)n[nH]c3c4[nH]c5CN(CCc5n4)C(=O)c6cnc(cn6)N7CCCCC7
OpenEye OEToolkits 2.0.6CCc1cc(c(cc1c2ccc3c(c2)n[nH]c3c4[nH]c5c(n4)CCN(C5)C(=O)c6cnc(cn6)N7CCCCC7)F)O
ACDLabs 12.01c7c(c(c1cc2c(cc1)c(nn2)c4nc3CCN(Cc3n4)C(=O)c5ncc(nc5)N6CCCCC6)cc(c7O)F)CC
FormulaC31 H31 F N8 O2
Name{2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone
ChEMBLCHEMBL3644620
DrugBank
ZINCZINC000146057035
PDB chain5tq8 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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PDB5tq8 Design and Synthesis of a Pan-Janus Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		Q854 L855 K857 A880 K882 E898 M929 E930 Y931 L932 G935 L983 G993 D994 F995
Binding residue
(residue number reindexed from 1)		Q14 L15 K17 A40 K42 E58 M89 E90 Y91 L92 G95 L143 G153 D154 F155
Annotation score1
Binding affinityMOAD: ic50=23.1nM
PDBbind-CN: -logKd/Ki=7.64,IC50=23.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D136 A138 R140 N141 D154 S176
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:5tq8, PDBe:5tq8, PDBj:5tq8
PDBsum5tq8
PubMed27983835
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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