Structure of PDB 6rse Chain A Binding Site BS01

Receptor Information
>6rse Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPES
GGNHIADLKKEIEILRNLYHENIVKYKGICTEGIKLIMEFLPSGSLKEYL
PKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVK
IGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFG
VTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPP
NCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDKHH
InChIInChI=1S/C22H24F2N6O4/c1-3-13-8-16(23)14(9-17(13)31)10-29-7-5-22(4-6-25,18(24)12-29)30-11-15(19(26)32)20(28-30)27-21(33)34-2/h3,8-9,11,18,31H,1,4-5,7,10,12H2,2H3,(H2,26,32)(H,27,28,33)/t18-,22+/m1/s1
InChIKeyKNQPQNPPLBJXJR-GCJKJVERSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)Nc1c(cn(n1)[C@]2(CCN(C[C@H]2F)Cc3cc(c(cc3F)C=C)O)CC#N)C(=O)N
CACTVS 3.385COC(=O)Nc1nn(cc1C(N)=O)[C@]2(CCN(C[C@H]2F)Cc3cc(O)c(C=C)cc3F)CC#N
CACTVS 3.385COC(=O)Nc1nn(cc1C(N)=O)[C]2(CCN(C[CH]2F)Cc3cc(O)c(C=C)cc3F)CC#N
OpenEye OEToolkits 2.0.7COC(=O)Nc1c(cn(n1)C2(CCN(CC2F)Cc3cc(c(cc3F)C=C)O)CC#N)C(=O)N
FormulaC22 H24 F2 N6 O4
Namemethyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain6rse 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

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PDB6rse Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L881 G882 E883 G887 K888 V889 A906 K908 F958 L959 G962 R1007 N1008 L1010 G1020 D1021
Binding residue
(residue number reindexed from 1)		L17 G18 E19 G23 K24 V25 A42 K44 F90 L91 G94 R139 N140 L142 G152 D153
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153
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:6rse, PDBe:6rse, PDBj:6rse
PDBsum6rse
PubMed
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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