Structure of PDB 8bpv Chain A Binding Site BS01

Receptor Information
>8bpv 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 ID6T3
InChIInChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+
InChIKeyHWXVIOGONBBTBY-ONEGZZNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc2cc(c1)-c3ccnc(n3)Nc4ccc(c(c4)COCC=CCOC2)OCCN5CCCC5
OpenEye OEToolkits 2.0.5c1cc2cc(c1)-c3ccnc(n3)Nc4ccc(c(c4)COC/C=C/COC2)OCCN5CCCC5
CACTVS 3.385C1CCN(C1)CCOc2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5
CACTVS 3.385C1CCN(C1)CCOc2ccc3Nc4nccc(n4)c5cccc(COC/C=C/COCc2c3)c5
FormulaC28 H32 N4 O3
Name11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene
ChEMBLCHEMBL2035187
DrugBankDB11697
ZINCZINC000043153645
PDB chain8bpv 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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PDB8bpv Structural basis for JAK2 inhibition by clinical stage inhibitors
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L855 F860 V863 A880 M929 Y931 L932 G935 L983
Binding residue
(residue number reindexed from 1)		L23 F28 V31 A48 M97 Y99 L100 G103 L151
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
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Biological Process
External links
PDB RCSB:8bpv, PDBe:8bpv, PDBj:8bpv
PDBsum8bpv
PubMed38843875
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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