Structure of PDB 5tq3 Chain A Binding Site BS01

Receptor Information
>5tq3 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQ
KHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKI
GDFGLTKVLPQDKEYYKVPGESPIFWYAPESLTESKFSVASDVWSFGVVL
YELFTYIEKSKSPPAEFMRMIGNQSIVTHLIELLKNNGRLPRPDGCPDEI
YMIMTECWNNNVNQRPSFRDLALRVDQVRDNMAG
Ligand information
Ligand ID7GZ
InChIInChI=1S/C22H18N4O/c1-2-13-11-15(27)8-10-16(13)14-7-9-17-20(12-14)25-26-21(17)22-23-18-5-3-4-6-19(18)24-22/h3-12,27H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyCSLGOZXFBHTYAA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1cc(O)ccc1c2ccc3c([nH]nc3c4[nH]c5ccccc5n4)c2
OpenEye OEToolkits 2.0.6CCc1cc(ccc1c2ccc3c(c2)[nH]nc3c4[nH]c5ccccc5n4)O
ACDLabs 12.01c5c(ccc(c1ccc4c(c1)nnc4c3nc2ccccc2n3)c5CC)O
FormulaC22 H18 N4 O
Name4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol
ChEMBLCHEMBL3928932
DrugBank
ZINCZINC000167235280
PDB chain5tq3 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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PDB5tq3 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.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		L855 A880 K882 E898 L902 M929 E930 Y931 L932 G935 L983 G993
Binding residue
(residue number reindexed from 1)		L13 A38 K40 E56 L60 M87 E88 Y89 L90 G93 L141 G151
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.66,IC50=2.2nM
BindingDB: IC50=2.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 S172
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
View graph for
Biological Process
External links
PDB RCSB:5tq3, PDBe:5tq3, PDBj:5tq3
PDBsum5tq3
PubMed27983835
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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