Structure of PDB 5uox Chain A Binding Site BS01

Receptor Information
>5uox Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYS
QPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSK
WGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLK
ISDFGTSKRLTFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATG
KPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRA
CANDLLVDEFLKV
Ligand information
Ligand ID8GY
InChIInChI=1S/C21H23N5O3/c1-13(2)29-16-8-7-15-10-25(21(28)17(15)9-16)19-6-4-5-18(23-19)20-24-22-12-26(20)14(3)11-27/h4-9,12-14,27H,10-11H2,1-3H3/t14-/m1/s1
InChIKeyATENFOTVOKHAOY-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc2c(c1)C(=O)N(C2)c3cccc(n3)c4nncn4C(C)CO
CACTVS 3.385CC(C)Oc1ccc2CN(C(=O)c2c1)c3cccc(n3)c4nncn4[C@H](C)CO
CACTVS 3.385CC(C)Oc1ccc2CN(C(=O)c2c1)c3cccc(n3)c4nncn4[CH](C)CO
OpenEye OEToolkits 2.0.6C[C@H](CO)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OC(C)C
ACDLabs 12.01c1(OC(C)C)ccc4c(c1)C(N(c3cccc(c2n(cnn2)C(CO)C)n3)C4)=O
FormulaC21 H23 N5 O3
Name2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one
ChEMBLCHEMBL3954836
DrugBank
ZINC
PDB chain5uox Chain A Residue 1000 [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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PDB5uox Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L686 V694 A707 K709 M754 E755 Q756 V757 G759 G760 D807 L810 S821 D822
Binding residue
(residue number reindexed from 1)		L17 V25 A38 K40 M85 E86 Q87 V88 G90 G91 D138 L141 S152 D153
Annotation score1
Binding affinityMOAD: ic50=5.012nM
PDBbind-CN: -logKd/Ki=8.30,IC50=5.01nM
BindingDB: EC50=6.3nM,IC50=5.0nM
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 T165
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:5uox, PDBe:5uox, PDBj:5uox
PDBsum5uox
PubMed28337323
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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