Structure of PDB 6rsh Chain A Binding Site BS01

Receptor Information
>6rsh 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 IDKHE
InChIInChI=1S/C28H29FN6O2/c29-24-18-34(16-19-6-8-21(9-7-19)20-4-2-1-3-5-20)15-13-28(24,12-14-30)35-17-23(25(31)36)26(33-35)32-27(37)22-10-11-22/h1-9,17,22,24H,10-13,15-16,18H2,(H2,31,36)(H,32,33,37)/t24-,28+/m1/s1
InChIKeyMQWQEBHHQHORKK-YWEHKCAJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)CN3CCC(C(C3)F)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N
CACTVS 3.385NC(=O)c1cn(nc1NC(=O)C2CC2)[C@]3(CCN(C[C@H]3F)Cc4ccc(cc4)c5ccccc5)CC#N
CACTVS 3.385NC(=O)c1cn(nc1NC(=O)C2CC2)[C]3(CCN(C[CH]3F)Cc4ccc(cc4)c5ccccc5)CC#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)CN3CC[C@]([C@@H](C3)F)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N
FormulaC28 H29 F N6 O2
Name1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6rsh 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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PDB6rsh Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Resolution1.71 Å
Binding residue
(original residue number in PDB)		L881 G882 G887 K888 A906 K908 F958 L959 G962 R1007 L1010 G1020
Binding residue
(residue number reindexed from 1)		L17 G18 G23 K24 A42 K44 F90 L91 G94 R139 L142 G152
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:6rsh, PDBe:6rsh, PDBj:6rsh
PDBsum6rsh
PubMed
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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