Structure of PDB 6rsc Chain B Binding Site BS01

Receptor Information
>6rsc Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPHI
ADLKKEIEILRNLYHENIVKYKGICTEGIKLIMEFLPSGSLKEYLPKNKN
KINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFG
LTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHE
LLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDE
VYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDKH5
InChIInChI=1S/C28H30N6O2/c29-15-12-28(34-19-24(25(30)35)26(32-34)31-27(36)23-10-11-23)13-16-33(17-14-28)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-9,19,23H,10-14,16-18H2,(H2,30,35)(H,31,32,36)
InChIKeyHKYCPTFBXARDTR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4ccc(cc4)c5ccccc5)CC#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)CN3CCC(CC3)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N
FormulaC28 H30 N6 O2
Name1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6rsc Chain B 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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PDB6rsc Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G882 E883 G884 K888 A906 K908 L910 F958 L959 G962 R1007 N1008 L1010 G1020
Binding residue
(residue number reindexed from 1)		G18 E19 G20 K24 A42 K44 L46 F85 L86 G89 R134 N135 L137 G147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148
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:6rsc, PDBe:6rsc, PDBj:6rsc
PDBsum6rsc
PubMed
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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