Structure of PDB 5vil Chain B Binding Site BS01

Receptor Information
>5vil Chain B (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYS
QPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSK
WGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLK
ISDFGTSKRLAGINPCTETFTGTLQYMAPEIIDKGPRGYGKAADIWSLGC
TIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCF
EPDPDKRACANDLLVDEFLKV
Ligand information
Ligand ID9E1
InChIInChI=1S/C18H20N6O4S/c1-11(2)24-10-20-23-17(24)14-5-4-6-16(21-14)22-18(25)13-9-12(29(19,26)27)7-8-15(13)28-3/h4-11H,1-3H3,(H2,19,26,27)(H,21,22,25)
InChIKeySWXPUZFQTICUQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(ccc2OC)S(=O)(=O)N)n3
OpenEye OEToolkits 2.0.6CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cc(ccc3OC)S(=O)(=O)N
CACTVS 3.385COc1ccc(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)[S](N)(=O)=O
FormulaC18 H20 N6 O4 S
Name2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
ChEMBLCHEMBL4278211
DrugBank
ZINC
PDB chain5vil 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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PDB5vil Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		L686 V694 A707 K709 E755 Q756 V757 P758 G759 G760 L810 S821 D822
Binding residue
(residue number reindexed from 1)		L17 V25 A38 K40 E86 Q87 V88 P89 G90 G91 L141 S152 D153
Annotation score1
Binding affinityBindingDB: IC50=736nM
Enzymatic activity
Catalytic site (original residue number in PDB) D803 K805 D807 N808 D822 T842
Catalytic site (residue number reindexed from 1) D134 K136 D138 N139 D153 T173
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:5vil, PDBe:5vil, PDBj:5vil
PDBsum5vil
PubMed29348070
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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