Structure of PDB 4ivc Chain A Binding Site BS01

Receptor Information
>4ivc Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTG
EQVAVKSLKPHIADLKKEIEILRNLYHENIVKYKGICTEGIKLIMEFLPS
GSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLV
ESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIA
SDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEG
KRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID1J6
InChIInChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1
InChIKeyIKSRDHMMQOCRHN-JHJVBQTASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(c1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3)O
CACTVS 3.370C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CC4)CC#N
CACTVS 3.370C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)CC#N
ACDLabs 12.01N#CCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
OpenEye OEToolkits 1.7.6C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3)O
FormulaC18 H21 N5 O
Name(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile
ChEMBLCHEMBL2386635
DrugBank
ZINC
PDB chain4ivc Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ivc Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L881 G882 E883 V889 A906 M956 F958 L959 S963 E966 N1008 L1010 G1020 D1021
Binding residue
(residue number reindexed from 1)		L29 G30 E31 V37 A54 M95 F97 L98 S102 E105 N147 L149 G159 D160
Annotation score1
Binding affinityMOAD: Ki=0.1nM
PDBbind-CN: -logKd/Ki=10.00,Ki=0.1nM
BindingDB: EC50=28nM,IC50=<0.200nM,Ki=0.100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021 D1040
Catalytic site (residue number reindexed from 1) D142 A144 R146 N147 D160 D179
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:4ivc, PDBe:4ivc, PDBj:4ivc
PDBsum4ivc
PubMed23659214
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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