Structure of PDB 6sm8 Chain B Binding Site BS01

Receptor Information
>6sm8 Chain B (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPEG
NHIADLKKEIEILRNLYHENIVKYKGICTEGNGIKLIMEFLPSGSLKEYL
PKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVK
IGDFGLTKAIEKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVT
LHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNC
PDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDLKT
InChIInChI=1S/C23H19ClN8/c24-19-2-1-3-21(18(19)10-26)31-9-6-15(12-31)20(4-7-25)32-13-16(11-30-32)22-17-5-8-27-23(17)29-14-28-22/h1-3,5,8,11,13-15,20H,4,6,9,12H2,(H,27,28,29)/t15-,20-/m0/s1
InChIKeyBKUZTJNOISYCFG-YWZLYKJASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)C#N)N2CCC(C2)C(CC#N)n3cc(cn3)c4c5cc[nH]c5ncn4
CACTVS 3.385Clc1cccc(N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N
CACTVS 3.385Clc1cccc(N2CC[CH](C2)[CH](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)C#N)N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4c5cc[nH]c5ncn4
FormulaC23 H19 Cl N8
Name2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile
ChEMBL
DrugBank
ZINC
PDB chain6sm8 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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PDB6sm8 Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L881 E883 G884 H885 F886 G887 V889 A906 K908 M956 F958 L959 R1007 N1008 L1010 G1020 D1021
Binding residue
(residue number reindexed from 1)		L17 E19 G20 H21 F22 G23 V25 A42 K44 M88 F90 L91 R139 N140 L142 G152 D153
Annotation score1
Binding affinityMOAD: ic50=0.02uM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D135 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:6sm8, PDBe:6sm8, PDBj:6sm8
PDBsum6sm8
PubMed32297743
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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