Structure of PDB 8g8o Chain B Binding Site BS01

Receptor Information
>8g8o Chain B (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSRRNLKLIMEYLPYGSLRDYLQKH
KERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGD
FGLTKVLPQDKEYYKVKESPIFWYAPESLTESKFSVASDVWSFGVVLYEL
FTYIEKSKSPPAEFMRMIGGQSIVTHLIELLKNNGRLPRPDGCPDEIYMI
MTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand IDYT0
InChIInChI=1S/C19H26N8S/c1-14-11-21-18(22-16-10-15(2)24-28-16)23-17(14)26-12-19(13-26,4-5-20)27-8-6-25(3)7-9-27/h10-11H,4,6-9,12-13H2,1-3H3,(H,21,22,23)
InChIKeyVGBYAYCYPVFDTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(Nc2ncc(C)c(n2)N2CC(CC#N)(C2)N2CCN(C)CC2)sn1
OpenEye OEToolkits 2.0.7Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(CC#N)N4CCN(CC4)C)C
CACTVS 3.385CN1CCN(CC1)C2(CC#N)CN(C2)c3nc(Nc4snc(C)c4)ncc3C
FormulaC19 H26 N8 S
Name[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
ChEMBL
DrugBank
ZINC
PDB chain8g8o Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8g8o 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.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L855 A880 M929 Y931 L932 G935 R980 N981 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L13 A38 M85 Y87 L88 G91 R136 N137 L139 G149 D150
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:8g8o, PDBe:8g8o, PDBj:8g8o
PDBsum8g8o
PubMed37314941
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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