Structure of PDB 5cf5 Chain A Binding Site BS01

Receptor Information
>5cf5 Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEH
LRDFEREIEILKSLQHDNIVKYKGVCYSRNLKLIMEYLPYGSLRDYLQKH
KERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGD
FGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVL
YELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGC
PDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAGH
Ligand information
Ligand ID50W
InChIInChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)
InChIKeyIHSTUTBJVPZZHZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCn1c(cc2c1nc(c3c2n(cn3)C)Nc4nc(c(s4)C)C)C(=O)N(C5CC5)C6CC6
ACDLabs 12.01C(c4n(CC)c1c(c3c(c(n1)Nc2sc(c(n2)C)C)ncn3C)c4)(=O)N(C5CC5)C6CC6
CACTVS 3.385CCn1c(cc2c1nc(Nc3sc(C)c(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6
FormulaC23 H27 N7 O S
NameN,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
ChEMBLCHEMBL3622137
DrugBank
ZINCZINC000169063813
PDB chain5cf5 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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PDB5cf5 Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		L855 G856 V863 A880 M929 Y931 L932 G935 R980 N981 L983 D994
Binding residue
(residue number reindexed from 1)		L14 G15 V22 A39 M85 Y87 L88 G91 R136 N137 L139 D150
Annotation score1
Binding affinityMOAD: ic50=2.5nM
PDBbind-CN: -logKd/Ki=8.60,IC50=2.5nM
BindingDB: IC50=2.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5cf5, PDBe:5cf5, PDBj:5cf5
PDBsum5cf5
PubMed26288682
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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