Structure of PDB 6jut Chain A Binding Site BS01

Receptor Information
>6jut Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVQIKFDDLQFFENCGGGSFGSVYRAKWISQDKEVAVKKLLKIEKEAEIL
SVLSHRNIIQFYGVILEPPNYGIVTEYASLGSLYDYINSNRSEEMDMDHI
MTWATDVAKGMHYLHMEAPVKVIHRDLKSRNVVIAADGVLKICDFGASRF
HNHTTHMSLVGTFPWMAPEVIQSLPVSETCDTYSYGVVLWEMLTREVPFK
GLEGLQVAWLVVEKNERLTIPSSCPRSFAELLHQCWEADAKKRPSFKQII
SILESMSNDTSLPDKCNSFLHNKAEWRCEIEATLERLKKLERDLSFK
Ligand information
Ligand IDC9O
InChIInChI=1S/C21H14BrF2N7O3S/c1-34-21-14-7-11(9-25-20(14)27-28-21)17-10-31(30-26-17)19-15(23)5-6-16(18(19)24)29-35(32,33)13-4-2-3-12(22)8-13/h2-10,29H,1H3,(H,25,27,28)
InChIKeyXBRQXNKVCFFZSD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(Br)c5)c4F
OpenEye OEToolkits 2.0.6COc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)Br)F
FormulaC21 H14 Br F2 N7 O3 S
Name~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide
ChEMBLCHEMBL4542865
DrugBank
ZINC
PDB chain6jut Chain A Residue 401 [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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PDB6jut Design, Synthesis, and Structure-Activity Relationships of 1,2,3-Triazole Benzenesulfonamides as New Selective Leucine-Zipper and Sterile-alpha Motif Kinase (ZAK) Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C22 V30 A43 K45 A54 L57 S58 I66 F68 I80 T82 Y84 A85 V140 C150 D151 F152 G153
Binding residue
(residue number reindexed from 1)		C15 V23 A36 K38 A47 L50 S51 I59 F61 I73 T75 Y77 A78 V133 C143 D144 F145 G146
Annotation score1
Binding affinityMOAD: ic50=2.1nM
PDBbind-CN: -logKd/Ki=8.68,IC50=2.1nM
BindingDB: IC50=2.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D133 R137 N138 D151
Catalytic site (residue number reindexed from 1) D126 R130 N131 D144
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:6jut, PDBe:6jut, PDBj:6jut
PDBsum6jut
PubMed31244114
UniProtQ9NYL2|M3K20_HUMAN Mitogen-activated protein kinase kinase kinase 20 (Gene Name=MAP3K20)

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