Structure of PDB 4ivd Chain B Binding Site BS01

Receptor Information
>4ivd 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 ID15T
InChIInChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1
InChIKeyLLRNGFSFYHDPKW-MGPQQGTHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc[nH]3)O
OpenEye OEToolkits 1.7.6CC(c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc[nH]3)O
CACTVS 3.370C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CCC#N)CC4
CACTVS 3.370C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@H](CCC#N)CC4
ACDLabs 12.01N#CCCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
FormulaC19 H23 N5 O
Name3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile
ChEMBLCHEMBL2386636
DrugBank
ZINC
PDB chain4ivd 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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PDB4ivd Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		L881 E883 V889 A906 M956 F958 L959 S963 E966 N1008 L1010 D1021
Binding residue
(residue number reindexed from 1)		L17 E19 V25 A42 M84 F86 L87 S91 E94 N136 L138 D149
Annotation score1
Binding affinityMOAD: Ki=0.3nM
BindingDB: EC50=43nM,Ki=0.300000nM
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:4ivd, PDBe:4ivd, PDBj:4ivd
PDBsum4ivd
PubMed23659214
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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