Structure of PDB 5v24 Chain A Binding Site BS01

Receptor Information
>5v24 Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSPLHE
EIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLK
DNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFG
TSKRLFTGTLQYMAPEIIDYGKAADIWSLGCTIIEMATGKPPFYEEPQAA
MFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLK
Ligand information
Ligand ID8V7
InChIInChI=1S/C14H14N6OS/c1-9(2)20-8-16-19-12(20)14-17-10(7-22-14)13(21)18-11-5-3-4-6-15-11/h3-9H,1-2H3,(H,15,18,21)
InChIKeyZHXCEXPJHPAARV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3n(c(c2nc(C(=O)Nc1ncccc1)cs2)nn3)C(C)C
CACTVS 3.385CC(C)n1cnnc1c2scc(n2)C(=O)Nc3ccccn3
OpenEye OEToolkits 2.0.6CC(C)n1cnnc1c2nc(cs2)C(=O)Nc3ccccn3
FormulaC14 H14 N6 O S
Name2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide
ChEMBLCHEMBL4105386
DrugBank
ZINC
PDB chain5v24 Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5v24 Structure-based drug design of novel ASK1 inhibitors using an integrated lead optimization strategy.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L686 G687 K688 V694 K709 M754 Q756 V757 L810 D822
Binding residue
(residue number reindexed from 1)		L16 G17 K18 V24 K39 M80 Q82 V83 L136 D148
Annotation score1
Binding affinityMOAD: ic50=400nM
PDBbind-CN: -logKd/Ki=6.40,IC50=400nM
BindingDB: IC50=400nM
Enzymatic activity
Catalytic site (original residue number in PDB) D803 K805 D807 N808 D822 T842
Catalytic site (residue number reindexed from 1) D129 K131 D133 N134 D148 T159
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:5v24, PDBe:5v24, PDBj:5v24
PDBsum5v24
PubMed28291695
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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