Structure of PDB 6vre Chain B Binding Site BS01

Receptor Information
>6vre Chain B (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERSQPL
HEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGP
LKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISD
FGTSKRLAGTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPP
FYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACAN
DLLVDEFLKV
Ligand information
Ligand IDRFG
InChIInChI=1S/C19H19N9O2/c1-12(2)27-11-22-25-17(27)14-5-4-6-15(23-14)24-18(29)13-10-28(26-19(13)30-3)16-9-20-7-8-21-16/h4-12H,1-3H3,(H,23,24,29)
InChIKeyFTPVMITWJIXRGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cn(nc3OC)c4cnccn4
ACDLabs 12.01C(Nc2nc(c1nncn1C(C)C)ccc2)(c3cn(nc3OC)c4cnccn4)=O
CACTVS 3.385COc1nn(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)c4cnccn4
FormulaC19 H19 N9 O2
Name3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL4632672
DrugBank
ZINC
PDB chain6vre Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vre Discovery of CNS-Penetrant Apoptosis Signal-Regulating Kinase 1 (ASK1) Inhibitors.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		A707 K709 M754 E755 Q756 V757 G759 G760 L810 D822
Binding residue
(residue number reindexed from 1)		A39 K41 M82 E83 Q84 V85 G87 G88 L138 D150
Annotation score1
Binding affinityMOAD: ic50=21nM
BindingDB: IC50=21nM
Enzymatic activity
Catalytic site (original residue number in PDB) D803 K805 D807 N808 D822 T842
Catalytic site (residue number reindexed from 1) D131 K133 D135 N136 D150 T162
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6vre, PDBe:6vre, PDBj:6vre
PDBsum6vre
PubMed32292554
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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