Structure of PDB 5tq7 Chain A Binding Site BS01

Receptor Information
>5tq7 Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHEHLR
DFEREIEILKSLQHDNIVKYKGVCYSAGNLKLIMEYLPYGSLRDYLQKHK
ERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDF
GLTKVLPQDKEYYKVESPIFWYAPESLTESKFSVASDVWSFGVVLYELFT
YIEKSKSPPAEFMRMIGSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTEC
WNNNVNQRPSFRDLALRVDQVRDNMAG
Ligand information
Ligand ID7GT
InChIInChI=1S/C24H30N6O3S/c1-17-9-12-30(15-21(17)28(2)23-20-8-11-25-22(20)26-16-27-23)24(31)29-13-10-19(14-29)34(32,33)18-6-4-3-5-7-18/h3-8,11,16-17,19,21H,9-10,12-15H2,1-2H3,(H,25,26,27)/t17-,19-,21+/m1/s1
InChIKeyXEFTYQOQZCRKHD-QFUCXCTJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CC[CH](C4)[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 2.0.6CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CCC(C4)S(=O)(=O)c5ccccc5
CACTVS 3.385C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CC[C@H](C4)[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 2.0.6C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CC[C@H](C4)S(=O)(=O)c5ccccc5
ACDLabs 12.01c1cccc(c1)S(C5CCN(C(N2CCC(C(C2)N(C)c4c3ccnc3ncn4)C)=O)C5)(=O)=O
FormulaC24 H30 N6 O3 S
Name{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone
ChEMBL
DrugBank
ZINCZINC000584905467
PDB chain5tq7 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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PDB5tq7 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.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L855 K857 G858 G861 S862 V863 A880 Y931 L932 L983 D994
Binding residue
(residue number reindexed from 1)		L15 K17 G18 G21 S22 V23 A40 Y86 L87 L138 D149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.67,IC50=21.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 S167
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:5tq7, PDBe:5tq7, PDBj:5tq7
PDBsum5tq7
PubMed27983835
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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