Structure of PDB 4e4m Chain D Binding Site BS01

Receptor Information
>4e4m Chain D (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKL
QHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPY
GSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILV
ENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVA
SDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKN
NGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID0NH
InChIInChI=1S/C15H19N5O2S/c1-15(4-7-19(8-5-15)23(2,21)22)20-10-18-12-9-17-14-11(13(12)20)3-6-16-14/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,16,17)
InChIKeyNWNODCMQDYQNDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N4CCC(n1c2c3ccnc3ncc2nc1)(CC4)C)C
CACTVS 3.370CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[nH]ccc4c23
OpenEye OEToolkits 1.7.6CC1(CCN(CC1)S(=O)(=O)C)n2cnc3c2c4cc[nH]c4nc3
FormulaC15 H19 N5 O2 S
Name1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
ChEMBLCHEMBL2152409
DrugBank
ZINCZINC000095575400
PDB chain4e4m Chain D Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e4m Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L855 A880 M929 Y931 L932 G935 L983 D994
Binding residue
(residue number reindexed from 1)		L21 A46 M95 Y97 L98 G101 L149 D160
Annotation score1
Binding affinityMOAD: Ki=11nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D142 A144 R146 N147 D160 S182
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:4e4m, PDBe:4e4m, PDBj:4e4m
PDBsum4e4m
PubMed22591402
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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