Structure of PDB 6elr Chain B Binding Site BS01

Receptor Information
>6elr Chain B (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPHI
ADLKKEIEILRNLYHENIVKYKGICTENGIKLIMEFLPSGSLKEYLPKNK
NKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDF
GLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLH
ELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPD
EVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDBFK
InChIInChI=1S/C24H30N6O3S/c1-17-15-25-24(28-23(17)26-19-6-4-5-18(11-19)16-31)27-20-12-21(14-22(13-20)34(3,32)33)30-9-7-29(2)8-10-30/h4-6,11-15,31H,7-10,16H2,1-3H3,(H2,25,26,27,28)
InChIKeyWKJVLTJTBZVAKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(c2)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6Cc1cnc(nc1Nc2cccc(c2)CO)Nc3cc(cc(c3)S(=O)(=O)C)N4CCN(CC4)C
FormulaC24 H30 N6 O3 S
Name[3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol
ChEMBLCHEMBL4171692
DrugBank
ZINC
PDB chain6elr Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6elr Human jak1 kinase domain in complex with compound 7
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R879 L881 G882 V889 A906 M956 F958 L959 P960 G962 E966 R1007 N1008 L1010
Binding residue
(residue number reindexed from 1)		R15 L17 G18 V25 A42 M84 F86 L87 P88 G90 E94 R135 N136 L138
Annotation score1
Binding affinityBindingDB: IC50=<3.0nM,EC50=99nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D131 R135 N136 D149
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6elr, PDBe:6elr, PDBj:6elr
PDBsum6elr
PubMed
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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