Structure of PDB 5tq4 Chain A Binding Site BS01

Receptor Information
>5tq4 Chain A (length=292) 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
PDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID7GY
InChIInChI=1S/C16H15N3O2/c1-2-9-7-11(20)4-6-12(9)10-3-5-13-14(8-10)18-19-15(13)16(17)21/h3-8,20H,2H2,1H3,(H2,17,21)(H,18,19)
InChIKeyMSKMVINDTCVTEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(c(ccc1O)c2ccc3c(c2)nnc3C(=O)N)CC
OpenEye OEToolkits 2.0.6CCc1cc(ccc1c2ccc3c(c2)[nH]nc3C(=O)N)O
CACTVS 3.385CCc1cc(O)ccc1c2ccc3c([nH]nc3C(N)=O)c2
FormulaC16 H15 N3 O2
Name6-(2-ethyl-4-hydroxyphenyl)-1H-indazole-3-carboxamide
ChEMBLCHEMBL4096219
DrugBank
ZINCZINC000584905407
PDB chain5tq4 Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tq4 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.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L932 D994
Binding residue
(residue number reindexed from 1)		L92 D154
Annotation score1
Binding affinityMOAD: ic50=4.2nM
PDBbind-CN: -logKd/Ki=8.38,IC50=4.2nM
BindingDB: IC50=4.2nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5tq4, PDBe:5tq4, PDBj:5tq4
PDBsum5tq4
PubMed27983835
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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