Structure of PDB 7rn6 Chain A Binding Site BS01

Receptor Information
>7rn6 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]
GAFARDPTQFEERHLKFLQQLGKGSVEMCRYDPLDNTGEVVAVKKLQHST
EEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLR
DYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENEN
RVKIGDFGLTESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYISKS
PPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECW
NNNVNQRPSFRDLALRVDQIRDNM
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 chain7rn6 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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PDB7rn6 High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to type-II inhibitor BBT594
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L855 V863 A880 K882 E898 L902 L927 Y931 L932 G935 I973 H974 L983 G993 D994 F995
Binding residue
(residue number reindexed from 1)		L21 V26 A42 K44 E60 L64 L89 Y93 L94 G97 I135 H136 L145 G155 D156 F157
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:7rn6, PDBe:7rn6, PDBj:7rn6
PDBsum7rn6
PubMed
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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