Structure of PDB 5hx8 Chain A Binding Site BS01

Receptor Information
>5hx8 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]
IVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQ
VAVKSLKPNHIADLKKEIEILRNLYHENIVKYKGICTENGIKLIMEFLPS
GSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLV
ESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIA
SDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEG
KRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID66P
InChIInChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+
InChIKeyJLWGOAGEDWMEBT-TXEJJXNPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@H]1CC[C@H](CC1)NC2=C(C(=O)NC=C2)c3[nH]c4ccccc4n3
ACDLabs 12.01C=1(C=CNC(=O)C=1c2nc3c(n2)cccc3)NC4CCC(CC4)N
OpenEye OEToolkits 2.0.4c1ccc2c(c1)[nH]c(n2)C3=C(C=CNC3=O)NC4CCC(CC4)N
CACTVS 3.385N[CH]1CC[CH](CC1)NC2=C(C(=O)NC=C2)c3[nH]c4ccccc4n3
FormulaC18 H21 N5 O
Name4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one;
4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one
ChEMBLCHEMBL3780091
DrugBank
ZINC
PDB chain5hx8 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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PDB5hx8 Structure-based design and development of (benz)imidazole pyridones as JAK1-selective kinase inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L881 V889 A906 M956 E957 F958 L959 G962 R1007 L1010 G1020
Binding residue
(residue number reindexed from 1)		L27 V35 A52 M95 E96 F97 L98 G101 R146 L149 G159
Annotation score1
Binding affinityMOAD: ic50=0.1nM
PDBbind-CN: -logKd/Ki=10.00,IC50=0.1nM
BindingDB: IC50=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:5hx8, PDBe:5hx8, PDBj:5hx8
PDBsum5hx8
PubMed26927423
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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