Structure of PDB 5cf8 Chain A Binding Site BS01

Receptor Information
>5cf8 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
LRDFEREIEILKSLQHDNIVKYKGVCYNLKLIMEYLPYGSLRDYLQKHKE
RIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFG
LTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYE
LFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPD
EIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAGH
Ligand information
Ligand ID50V
InChIInChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)
InChIKeyJCINBYQJBYJGDM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1(c4c(cc1C(=O)N(C2CC2)C3CC3)c6c(c(n4)Nc5cc(C)n(C)n5)ncn6C)CC
CACTVS 3.385CCn1c(cc2c1nc(Nc3cc(C)n(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6
OpenEye OEToolkits 1.9.2CCn1c(cc2c1nc(c3c2n(cn3)C)Nc4cc(n(n4)C)C)C(=O)N(C5CC5)C6CC6
FormulaC23 H28 N8 O
NameN,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
ChEMBLCHEMBL3545215
DrugBankDB12591
ZINCZINC000100468481
PDB chain5cf8 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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PDB5cf8 Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms.
Resolution1.8 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 M83 Y85 L86 G89 R134 N135 L137 D148
Annotation score1
Binding affinityMOAD: ic50=1.1nM
PDBbind-CN: -logKd/Ki=8.96,IC50=1.1nM
BindingDB: IC50=80nM,Kd=0.480000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 S170
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:5cf8, PDBe:5cf8, PDBj:5cf8
PDBsum5cf8
PubMed26288683
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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