Structure of PDB 5cf6 Chain A Binding Site BS01

Receptor Information
>5cf6 Chain A (length=287) 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
PDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA
Ligand information
Ligand ID50O
InChIInChI=1S/C20H26N6O3/c1-21-18-16-17(24(2)10-22-16)14-7-15(25(19(14)23-18)8-13(28)9-27)20(29)26(11-3-4-11)12-5-6-12/h7,10-13,27-28H,3-6,8-9H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyFHJUPPRBBPCLDY-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1nc2n(C[CH](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5
OpenEye OEToolkits 1.9.2CNc1c2c(c3cc(n(c3n1)CC(CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C
CACTVS 3.385CNc1nc2n(C[C@H](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5
ACDLabs 12.01C(N(C1CC1)C2CC2)(c3n(c5c(c3)c4c(ncn4C)c(n5)NC)CC(CO)O)=O
OpenEye OEToolkits 1.9.2CNc1c2c(c3cc(n(c3n1)C[C@@H](CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C
FormulaC20 H26 N6 O3
NameN,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
ChEMBLCHEMBL3622127
DrugBank
ZINCZINC000263620413
PDB chain5cf6 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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PDB5cf6 Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L855 G856 V863 A880 M929 Y931 L932 G935 S936 D939 N981 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L14 G15 V22 A39 M85 Y87 L88 G91 S92 D95 N137 L139 G149 D150
Annotation score1
Binding affinityMOAD: ic50=8.2nM
PDBbind-CN: -logKd/Ki=8.09,IC50=8.2nM
BindingDB: IC50=8.2nM
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:5cf6, PDBe:5cf6, PDBj:5cf6
PDBsum5cf6
PubMed26288682
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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