Structure of PDB 4c61 Chain A Binding Site BS01

Receptor Information
>4c61 Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEERHLKFLQQLGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFER
EIEILKSLQHDNIVKYKGVCYNLKLIMEYLPYGSLRDYLQAHAERIDHIK
LLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLP
QDKEYYKVESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKS
PPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECW
NNNVNQRPSFRDLALRVDQIRDQM
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 A Residue 2133 [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)		L12 A33 M77 Y79 L80 P81 G83 N129 L131 G141
Annotation score1
Binding affinityMOAD: ic50=0.004uM
PDBbind-CN: -logKd/Ki=8.40,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) D124 A126 R128 N129 D142 S160
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:4c61, PDBe:4c61, PDBj:4c61
PDBsum4c61
PubMed24359159
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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