Structure of PDB 8bpw Chain A Binding Site BS01

Receptor Information
>8bpw 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]
NLYFQSMDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVK
KLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYL
PYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNI
LVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFS
VASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELL
KNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID2V9
InChIInChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
InChIKeyUIARLYUEJFELEN-LROUJFHJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O
CACTVS 3.385C[C@]12O[C@H](C[C@]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(=O)c58
ACDLabs 12.01O=C1NCc2c3c4n(c5ccccc53)C3(C)OC(CC3(O)CO)n3c4c(c21)c1ccccc31
CACTVS 3.385C[C]12O[CH](C[C]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(=O)c58
OpenEye OEToolkits 2.0.7C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O
FormulaC26 H21 N3 O4
NameLestaurtinib;
(5S,6S,8R)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one
ChEMBLCHEMBL603469
DrugBank
ZINCZINC000003781738
PDB chain8bpw Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8bpw Structural basis for JAK2 inhibition by clinical stage inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L855 G856 K857 G858 V863 A880 K882 M929 Y931 L932 G935 R980 L983 D994
Binding residue
(residue number reindexed from 1)		L23 G24 K25 G26 V31 A48 K50 M97 Y99 L100 G103 R148 L151 D162
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8bpw, PDBe:8bpw, PDBj:8bpw
PDBsum8bpw
PubMed38843875
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

[Back to BioLiP]