Structure of PDB 4c61 Chain B Binding Site BS01

Receptor Information
>4c61 Chain B (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLHLRDFERE
IEILKSLQHDNIVKYKGVCLKLIMEYLPYGSLRDYLQAHAERIDHIKLLQ
YTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDK
EYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSK
SPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTEC
WNNNVNQRPSFRDLALRVDQIRDQMA
Ligand information
Ligand IDLMM
InChIInChI=1S/C17H17FN8S/c1-9-7-27-14-13(9)24-17(22-10(2)15-19-4-11(18)5-20-15)25-16(14)23-12-6-26(3)8-21-12/h4-8,10H,1-3H3,(H2,22,23,24,25)/t10-/m0/s1
InChIKeyDVWTWOHVDUVPJV-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](Nc1nc(Nc2cn(C)cn2)c3scc(C)c3n1)c4ncc(F)cn4
OpenEye OEToolkits 1.7.6Cc1csc2c1nc(nc2Nc3cn(cn3)C)NC(C)c4ncc(cn4)F
ACDLabs 12.01Fc1cnc(nc1)C(Nc2nc(c3scc(c3n2)C)Nc4ncn(c4)C)C
CACTVS 3.385C[CH](Nc1nc(Nc2cn(C)cn2)c3scc(C)c3n1)c4ncc(F)cn4
OpenEye OEToolkits 1.7.6Cc1csc2c1nc(nc2Nc3cn(cn3)C)N[C@@H](C)c4ncc(cn4)F
FormulaC17 H17 F N8 S
NameN2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL3116056
DrugBank
ZINCZINC000095921166
PDB chain4c61 Chain B Residue 3134 [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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PDB4c61 Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		L855 A880 M929 Y931 L932 P933 G935 N981 L983 G993
Binding residue
(residue number reindexed from 1)		L13 A38 M74 Y76 L77 P78 G80 N126 L128 G138
Annotation score1
Binding affinityMOAD: ic50=0.004uM
BindingDB: IC50=4.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D121 A123 R125 N126 D139 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
View graph for
Biological Process
External links
PDB RCSB:4c61, PDBe:4c61, PDBj:4c61
PDBsum4c61
PubMed24359159
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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