Structure of PDB 5tq7 Chain B Binding Site BS01

Receptor Information
>5tq7 Chain B (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLNTGEVVAVKKLQHHLRDFERE
IEILKSLQHDNIVKYKGVCYRNLKLIMEYLPYGSLRDYLQKHKERIDHIK
LLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLP
QDKEYYKVGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSK
SPPAEFMRMIGSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVN
QRPSFRDLALRVDQVRDNMAG
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 B Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		K857 G858 S862 V863 A880 Y931 L932 L983 D994
Binding residue
(residue number reindexed from 1)		K15 G16 S20 V21 A36 Y79 L80 L131 D142
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D124 A126 R128 N129 D142 S161
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:5tq7, PDBe:5tq7, PDBj:5tq7
PDBsum5tq7
PubMed27983835
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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