Structure of PDB 5up3 Chain A Binding Site BS01

Receptor Information
>5up3 Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERQPLHE
EIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLK
DNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFG
TSKRLTFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFY
ELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDL
LVDEFLKV
Ligand information
Ligand ID8GS
InChIInChI=1S/C18H17N5O/c1-12(2)23-11-19-21-17(23)15-8-5-9-16(20-15)22-10-13-6-3-4-7-14(13)18(22)24/h3-9,11-12H,10H2,1-2H3
InChIKeyNDBJFFCSTXBTFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4n(c(c3cccc(N2C(c1c(cccc1)C2)=O)n3)nn4)C(C)C
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O
FormulaC18 H17 N5 O
Name2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
ChEMBLCHEMBL3952214
DrugBank
ZINC
PDB chain5up3 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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PDB5up3 Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		L686 G687 K709 M754 E755 Q756 V757 G760 L810 S821 D822
Binding residue
(residue number reindexed from 1)		L17 G18 K40 M80 E81 Q82 V83 G86 L136 S147 D148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.90,IC50=12.59nM
BindingDB: IC50=13nM
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 T160
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:5up3, PDBe:5up3, PDBj:5up3
PDBsum5up3
PubMed28337323
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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