Structure of PDB 3jy9 Chain A Binding Site BS01

Receptor Information
>3jy9 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLR
DFEREIEILKSLQHDNIVKYKGVCYSRNLKLIMEYLPYGSLRDYLQKHKE
RIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFG
LTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYE
LFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPD
EIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand IDJZH
InChIInChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)/t18-/m0/s1
InChIKeyLGIBDQRYOFBMTC-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Oc1ccc(cc1)[CH]2C(=O)Nc3ccccc3c4ccnc5[nH]cc2c45
OpenEye OEToolkits 1.7.0c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)[C@@H](C(=O)N2)c5ccc(cc5)O
OpenEye OEToolkits 1.7.0c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(C(=O)N2)c5ccc(cc5)O
CACTVS 3.352Oc1ccc(cc1)[C@@H]2C(=O)Nc3ccccc3c4ccnc5[nH]cc2c45
ACDLabs 11.02O=C5Nc1ccccc1c2c3c(ncc2)ncc3C5c4ccc(O)cc4
FormulaC21 H15 N3 O2
Name(3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo[4,5]cycloocta[1,2,3-cd]inden-4(3H)-one
ChEMBL
DrugBank
ZINCZINC000043196199
PDB chain3jy9 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jy9 Janus kinase 2 inhibitors. Synthesis and characterization of a novel polycyclic azaindole.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L855 G856 V863 A880 E898 V911 M929 Y931 L932 L983 D994 F995
Binding residue
(residue number reindexed from 1)		L14 G15 V20 A37 E55 V68 M83 Y85 L86 L137 D148 F149
Annotation score1
Binding affinityMOAD: Ki=0.001uM
PDBbind-CN: -logKd/Ki=9.00,Ki=1nM
BindingDB: IC50=2.7E2nM,Ki=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) M865 D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) M22 D130 A132 R134 N135 D148 S170
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:3jy9, PDBe:3jy9, PDBj:3jy9
PDBsum3jy9
PubMed20014869
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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