Structure of PDB 5uor Chain A Binding Site BS01

Receptor Information
>5uor 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]
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYSQ
PLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKW
GPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKI
SDFGTSKRLFTGTLQYMAPEIIDYGKAADIWSLGCTIIEMATGKPPFYEA
MFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLK
Ligand information
Ligand ID8GV
InChIInChI=1S/C24H28N6O3/c1-16(2)30-15-25-27-23(30)21-5-4-6-22(26-21)29-12-17-7-8-18(11-20(17)24(29)31)33-14-19-13-28(3)9-10-32-19/h4-8,11,15-16,19H,9-10,12-14H2,1-3H3/t19-/m0/s1
InChIKeyNRGCVZHEQBOONX-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(OC[C@@H]5CN(C)CCO5)cc4C3=O
CACTVS 3.385CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(OC[CH]5CN(C)CCO5)cc4C3=O
OpenEye OEToolkits 2.0.6CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OCC5CN(CCO5)C
OpenEye OEToolkits 2.0.6CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OC[C@@H]5CN(CCO5)C
ACDLabs 12.01n1cn(c(n1)c2cccc(n2)N5Cc3c(cc(cc3)OCC4CN(C)CCO4)C5=O)C(C)C
FormulaC24 H28 N6 O3
Name6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
ChEMBLCHEMBL3946139
DrugBank
ZINC
PDB chain5uor Chain A Residue 1002 [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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PDB5uor Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		L686 V694 A707 K709 M754 E755 Q756 V757 G760 L810 D822
Binding residue
(residue number reindexed from 1)		L16 V24 A37 K39 M84 E85 Q86 V87 G90 L140 D152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.20,IC50=6.31nM
BindingDB: EC50=6.3nM,IC50=6.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D803 K805 D807 N808 D822 T842
Catalytic site (residue number reindexed from 1) D133 K135 D137 N138 D152 T163
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
View graph for
Biological Process
External links
PDB RCSB:5uor, PDBe:5uor, PDBj:5uor
PDBsum5uor
PubMed28337323
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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