Structure of PDB 3ugc Chain A Binding Site BS01

Receptor Information
>3ugc Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQ
KHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKI
GDFGLTKPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSK
SPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTEC
WNNNVNQRPSFRDLALRVDQIRDN
Ligand information
Ligand ID046
InChIInChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)
InChIKeyVQLNKQZLPGLOSI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc5ncnc(Oc1cc4c(cc1)N(C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CC3)C)CC4)c5)C
OpenEye OEToolkits 1.7.6CC(=O)Nc1cc(ncn1)Oc2ccc3c(c2)CCN3C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
CACTVS 3.370CN1CCN(CC1)Cc2ccc(NC(=O)N3CCc4cc(Oc5cc(NC(C)=O)ncn5)ccc34)cc2C(F)(F)F
FormulaC28 H30 F3 N7 O3
Name5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
ChEMBLCHEMBL4799398
DrugBank
ZINCZINC000098207757
PDB chain3ugc 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]
PDB3ugc Modulation of activation-loop phosphorylation by JAK inhibitors is binding mode dependent.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		L855 V863 A880 K882 E898 L902 V911 L927 Y931 L932 G935 I973 H974 L983 G993 D994 F995
Binding residue
(residue number reindexed from 1)		L13 V21 A38 K40 E56 L60 V69 L85 Y89 L90 G93 I131 H132 L141 G151 D152 F153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.02,IC50=0.947uM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 S161
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:3ugc, PDBe:3ugc, PDBj:3ugc
PDBsum3ugc
PubMed22684457
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

[Back to BioLiP]