Structure of PDB 3rvg Chain A Binding Site BS01

Receptor Information
>3rvg Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEE
HLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDY
LQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRV
KIGDFGLTKVLPQDKEYYKVSPIFWYAPESLTESKFSVASDVWSFGVVLY
ELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCP
DEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID17P
InChIInChI=1S/C22H24N6O/c1-28-12-14(10-25-28)13-7-8-16-18(9-13)27-20-17(21(23)29)11-24-22(19(16)20)26-15-5-3-2-4-6-15/h7-12,15,27H,2-6H2,1H3,(H2,23,29)(H,24,26)
InChIKeyNSYNFVRSQTTZAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cn1cc(cn1)c2ccc3c([nH]c4c(cnc(NC5CCCCC5)c34)C(N)=O)c2
OpenEye OEToolkits 1.7.2Cn1cc(cn1)c2ccc3c(c2)[nH]c4c3c(ncc4C(=O)N)NC5CCCCC5
ACDLabs 12.01O=C(N)c4cnc(NC1CCCCC1)c5c3c(cc(c2cn(nc2)C)cc3)nc45
FormulaC22 H24 N6 O
Name1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000095921282
PDB chain3rvg Chain A Residue 2000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3rvg Discovery of 1-amino-5H-pyrido[4,3-b]indol-4-carboxamide inhibitors of Janus kinase 2 (JAK2) for the treatment of myeloproliferative disorders.
Resolution2.498 Å
Binding residue
(original residue number in PDB)		L855 A880 E930 Y931 L932 G935 L983
Binding residue
(residue number reindexed from 1)		L15 A40 E90 Y91 L92 G95 L143
Annotation score1
Binding affinityMOAD: ic50=5nM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D136 A138 R140 N141 D154 S171
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:3rvg, PDBe:3rvg, PDBj:3rvg
PDBsum3rvg
PubMed21942426
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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