Structure of PDB 4e6d Chain B Binding Site BS01

Receptor Information
>4e6d Chain B (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTQFEERHLKFLRQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTE
EHLRDFEREIEILKSLQHDNIVKYKGVCYNLKLIMEFLPYGSLREYLQKH
KERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGD
FGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVL
YELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGC
PDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID0NU
InChIInChI=1S/C16H16N6O/c17-5-3-14(23)21-7-1-2-11(9-21)22-10-20-13-8-19-16-12(15(13)22)4-6-18-16/h4,6,8,10-11H,1-3,7,9H2,(H,18,19)/t11-/m1/s1
InChIKeyXTKGOBBIBUQFHY-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(CC#N)N1CCC[CH](C1)n2cnc3cnc4[nH]ccc4c23
CACTVS 3.370O=C(CC#N)N1CCC[C@H](C1)n2cnc3cnc4[nH]ccc4c23
OpenEye OEToolkits 1.7.6c1c[nH]c2c1c3c(cn2)ncn3[C@@H]4CCCN(C4)C(=O)CC#N
OpenEye OEToolkits 1.7.6c1c[nH]c2c1c3c(cn2)ncn3C4CCCN(C4)C(=O)CC#N
ACDLabs 12.01O=C(N4CCCC(n1c2c3ccnc3ncc2nc1)C4)CC#N
FormulaC16 H16 N6 O
Name3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile
ChEMBLCHEMBL2152300
DrugBank
ZINCZINC000072315838
PDB chain4e6d Chain B Residue 1201 [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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PDB4e6d Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		L855 G856 K857 G858 G861 S862 V863 A880 M929 F931 L932 L983
Binding residue
(residue number reindexed from 1)		L16 G17 K18 G19 G22 S23 V24 A41 M85 F87 L88 L139
Annotation score1
Binding affinityMOAD: Ki=1.2nM
BindingDB: Ki=1.2nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4e6d, PDBe:4e6d, PDBj:4e6d
PDBsum4e6d
PubMed22591402
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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