Structure of PDB 5l3a Chain A Binding Site BS01

Receptor Information
>5l3a Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEE
HLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDY
LQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRV
KIGDFGLTKVLPQDKEFFKVKEPGESPIFWYAPESLTESKFSVASDVWSF
GVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPR
PDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand ID6DP
InChIInChI=1S/C8H9N3O2S/c1-14(12,13)11-8-4-2-3-7-6(8)5-9-10-7/h2-5,11H,1H3,(H,9,10)
InChIKeyCAMWAWBWBXRPRP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CS(=O)(=O)Nc1cccc2c1cn[nH]2
CACTVS 3.385C[S](=O)(=O)Nc1cccc2[nH]ncc12
FormulaC8 H9 N3 O2 S
Name~{N}-(1~{H}-indazol-4-yl)methanesulfonamide
ChEMBLCHEMBL1703303
DrugBank
ZINCZINC000001395175
PDB chain5l3a 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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PDB5l3a Fragment-Based Discovery of 6-Arylindazole JAK Inhibitors.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		G856 V863 A880 M929 L932 L983
Binding residue
(residue number reindexed from 1)		G16 V23 A40 M89 L92 L143
Annotation score1
Binding affinityMOAD: Kd=13uM
PDBbind-CN: -logKd/Ki=4.89,Kd=13uM
BindingDB: Kd=12589nM,IC50=13000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D136 A138 R140 N141 D154 S176
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:5l3a, PDBe:5l3a, PDBj:5l3a
PDBsum5l3a
PubMed27326341
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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