Structure of PDB 8g8x Chain A Binding Site BS01

Receptor Information
>8g8x Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQTEEHLR
DFEREIEILKSLQHDNIVKYKGVCYSNLKLIMEYLPYGSLRDYLQKHKER
IDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGL
TKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYEL
FTYIEKSKSPPAEFMRMIGGQSIVTHLIELLKNNGRLPRPDGCPDEIYMI
MTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand IDYT8
InChIInChI=1S/C15H19N5OS/c1-9-6-16-14(17-12-5-10(2)19-22-12)18-13(9)20-7-15(21,8-20)11-3-4-11/h5-6,11,21H,3-4,7-8H2,1-2H3,(H,16,17,18)
InChIKeyAYYRUOOCJNTWHJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(Nc2ncc(C)c(n2)N2CC(O)(C2)C2CC2)sn1
OpenEye OEToolkits 2.0.7Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(C4CC4)O)C
CACTVS 3.385Cc1cc(Nc2ncc(C)c(n2)N3CC(O)(C3)C4CC4)sn1
FormulaC15 H19 N5 O S
Name3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol
ChEMBL
DrugBank
ZINC
PDB chain8g8x 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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PDB8g8x Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		L855 V863 A880 M929 Y931 L932 G935 L983
Binding residue
(residue number reindexed from 1)		L14 V22 A39 M82 Y84 L85 G88 L136
Annotation score1
Enzymatic activity
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:8g8x, PDBe:8g8x, PDBj:8g8x
PDBsum8g8x
PubMed37314941
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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