Structure of PDB 4w9x Chain A Binding Site BS01

Receptor Information
>4w9x Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGVRVFAVGRHQVTLEESLAEGGFSTVFLVRTHGGIRCALKRMYVNNMPD
LNVCKREITIMKELSGHKNIVGYLDCAVNSISWEVLILMEYCRAGQVVNQ
MNKKQTGFTEPEVLQIFCDTCEAVARLHQCKTPIIHRDLKVENILLNDGG
NYVLCDFGSATNKFLNPQKDGVNVVEEEIKKYTTLSYRAPEMINLYGGKP
ITTKADIWALGCLLYKLCFFTLPFGESQVAICDGNFTIPDNSRYSRNIHC
LIRFMLEPDPEHRPDIFQVSYFAFKFAAADCPVSNINNSSIPSALPEPMT
Ligand information
Ligand ID3JW
InChIInChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
InChIKeyXUZMWHLSFXCVMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4ncn3
CACTVS 3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34
ACDLabs 12.01O=S(=O)(N4CC(n3ncc(c2ncnc1c2ccn1)c3)(C4)CC#N)CC
FormulaC16 H17 N7 O2 S
NameBaricitinib
ChEMBLCHEMBL2105759
DrugBankDB11817
ZINCZINC000073069247
PDB chain4w9x Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4w9x Family-wide Structural Analysis of Human Numb-Associated Protein Kinases.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		A58 E59 G60 S63 A77 V109 M130 C133 Q137 E184 N185 L187 D198
Binding residue
(residue number reindexed from 1)		A20 E21 G22 S25 A39 V71 M89 C92 Q96 E142 N143 L145 D156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.40,Kd=39.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D180 K182 N185 D198 N208 T226
Catalytic site (residue number reindexed from 1) D138 K140 N143 D156 N166 T184
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:4w9x, PDBe:4w9x, PDBj:4w9x
PDBsum4w9x
PubMed26853940
UniProtQ9NSY1|BMP2K_HUMAN BMP-2-inducible protein kinase (Gene Name=BMP2K)

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