Structure of PDB 4fk6 Chain A Binding Site BS01

Receptor Information
>4fk6 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]
TEVDPTHFEKRFLKRIRDLGEFGKVELCRYDPEGDNTGEQVAVKSLKPEN
HIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEY
LPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQV
KIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSF
GVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCP
PNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID0UJ
InChIInChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
InChIKeyIQHKHGHDPGFXAV-MISXGVKJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CS(=O)(=O)NCc1nc2cnc3c(c2n1C4CC5CCC4C5)cc[nH]3
ACDLabs 12.01O=S(=O)(NCc3nc2cnc1nccc1c2n3C5CC4CCC5C4)C
CACTVS 3.370C[S](=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]4C[C@H]5CC[C@@H]4C5
CACTVS 3.370C[S](=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[CH]4C[CH]5CC[CH]4C5
OpenEye OEToolkits 1.7.6CS(=O)(=O)NCc1nc2cnc3c(c2n1[C@@H]4C[C@H]5CC[C@@H]4C5)cc[nH]3
FormulaC17 H21 N5 O2 S
NameN-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide
ChEMBLCHEMBL2206059
DrugBank
ZINCZINC000072315830
PDB chain4fk6 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fk6 Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R879 L881 V889 A906 F958 L959 E966 R1007 N1008 L1010
Binding residue
(residue number reindexed from 1)		R17 L19 V25 A42 F91 L92 E99 R140 N141 L143
Annotation score1
Binding affinityMOAD: Ki=0.2nM
PDBbind-CN: -logKd/Ki=9.70,Ki=0.2nM
BindingDB: Ki=3.2nM,EC50=355nM,IC50=1.000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021 D1040
Catalytic site (residue number reindexed from 1) D136 A138 R140 N141 D154 D173
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:4fk6, PDBe:4fk6, PDBj:4fk6
PDBsum4fk6
PubMed23107482
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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