Structure of PDB 4ei4 Chain B Binding Site BS01

Receptor Information
>4ei4 Chain B (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPNH
IADLKKEIEILRNLYHENIVKYKGICTNGIKLIMEFLPSGSLKEYLPKNK
NKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDF
GLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLH
ELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPD
EVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID0Q2
InChIInChI=1S/C15H18N4O/c1-9-18-13-8-17-15-12(5-6-16-15)14(13)19(9)10-3-2-4-11(20)7-10/h6,8,10-11,20H,2-5,7H2,1H3/t10-,11-/m1/s1
InChIKeyIWJKSSOUXRKEPE-GHMZBOCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1nc2cnc3c(c2n1C4CCCC(C4)O)CC=N3
ACDLabs 12.01N1=CCc3c1ncc2nc(n(c23)C4CCCC(O)C4)C
OpenEye OEToolkits 1.7.6Cc1nc2cnc3c(c2n1[C@@H]4CCC[C@H](C4)O)CC=N3
CACTVS 3.370Cc1nc2cnc3N=CCc3c2n1[CH]4CCC[CH](O)C4
CACTVS 3.370Cc1nc2cnc3N=CCc3c2n1[C@@H]4CCC[C@@H](O)C4
FormulaC15 H18 N4 O
Name(1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol
ChEMBL
DrugBank
ZINCZINC000103520676
PDB chain4ei4 Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ei4 Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		L881 V889 A906 M956 F958 L959 R1007 N1008 L1010
Binding residue
(residue number reindexed from 1)		L17 V25 A42 M84 F86 L87 R135 N136 L138
Annotation score1
Binding affinityMOAD: Ki=1.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021 D1040
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 D168
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:4ei4, PDBe:4ei4, PDBj:4ei4
PDBsum4ei4
PubMed22698084
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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