Structure of PDB 4ivd Chain A Binding Site BS01

Receptor Information
>4ivd Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTG
EQVAVKSLKPHIADLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSG
SLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVE
SEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIAS
DVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGK
RLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
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 A 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 L1010 D1021
Binding residue
(residue number reindexed from 1)		L29 E31 V37 A54 M94 F96 L97 S101 E104 L148 D159
Annotation score1
Binding affinityMOAD: Ki=0.3nM
PDBbind-CN: -logKd/Ki=9.52,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) D141 A143 R145 N146 D159 D178
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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