Structure of PDB 5wo4 Chain B Binding Site BS01

Receptor Information
>5wo4 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 IDB7V
InChIInChI=1S/C17H18ClN5O3/c1-25-15-6-11(2-3-13(15)18)21-17-12(16(20)24)8-23(22-17)14-9-26-5-4-10(14)7-19/h2-3,6,8,10,14H,4-5,9H2,1H3,(H2,20,24)(H,21,22)/t10-,14+/m1/s1
InChIKeyMFWQXZZXOUIDTN-YGRLFVJLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(ccc1Cl)Nc2c(cn(n2)C3COCCC3C#N)C(=O)N
OpenEye OEToolkits 2.0.6COc1cc(ccc1Cl)Nc2c(cn(n2)[C@H]3COCC[C@@H]3C#N)C(=O)N
CACTVS 3.385COc1cc(Nc2nn(cc2C(N)=O)[C@H]3COCC[C@@H]3C#N)ccc1Cl
ACDLabs 12.01C(c2cn(C1C(CCOC1)C#N)nc2Nc3cc(OC)c(cc3)Cl)(N)=O
CACTVS 3.385COc1cc(Nc2nn(cc2C(N)=O)[CH]3COCC[CH]3C#N)ccc1Cl
FormulaC17 H18 Cl N5 O3
Name3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL4071005
DrugBank
ZINC
PDB chain5wo4 Chain B Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wo4 The Discovery of 3-((4-Chloro-3-methoxyphenyl)amino)-1-((3R,4S)-4-cyanotetrahydro-2H-pyran-3-yl)-1H-pyrazole-4-carboxamide, a Highly Ligand Efficient and Efficacious Janus Kinase 1 Selective Inhibitor with Favorable Pharmacokinetic Properties.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		L881 G882 A906 F958 L959 G962 E966 R1007 N1008 L1010 G1020
Binding residue
(residue number reindexed from 1)		L17 G18 A42 F86 L87 G90 E94 R135 N136 L138 G148
Annotation score1
Binding affinityMOAD: 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) 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:5wo4, PDBe:5wo4, PDBj:5wo4
PDBsum5wo4
PubMed29156136
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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