Structure of PDB 6e2n Chain B Binding Site BS01

Receptor Information
>6e2n Chain B (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPESQPLHE
EIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLK
DNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFG
TSKRLTGTLQYMAPEIIDYGKAADIWSLGCTIIEMATGKPPFYELGEPQA
AMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLK
Ligand information
Ligand IDKK8
InChIInChI=1S/C22H18N6O/c29-22(20-12-15(8-10-24-20)17-4-2-9-23-13-17)26-18-5-1-3-16(11-18)21-27-25-14-28(21)19-6-7-19/h1-5,8-14,19H,6-7H2,(H,26,29)
InChIKeySZZKJPNBENKCOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)c2cc(ccn2)c3cccnc3)c4nncn4C5CC5
CACTVS 3.385O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)c5cccnc5
ACDLabs 12.01N(c3cc(c1nncn1C2CC2)ccc3)C(c4nccc(c4)c5cnccc5)=O
FormulaC22 H18 N6 O
NameN-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6e2n Chain B Residue 1001 [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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PDB6e2n ASK1 contributes to fibrosis and dysfunction in models of kidney disease.
Resolution2.098 Å
Binding residue
(original residue number in PDB)		L686 A707 K709 M754 E755 Q756 V757 G759 G760 D807 L810 D822
Binding residue
(residue number reindexed from 1)		L17 A38 K40 M80 E81 Q82 V83 G85 G86 D133 L136 D148
Annotation score1
Binding affinityMOAD: ic50=12.5nM
PDBbind-CN: -logKd/Ki=7.90,IC50=12.5nM
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 T158
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:6e2n, PDBe:6e2n, PDBj:6e2n
PDBsum6e2n
PubMed30024858
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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