Structure of PDB 6e2o Chain A Binding Site BS01

Receptor Information
>6e2o Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPESRYSQP
LHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWG
PLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKIS
DFGTSKRLACTETFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMA
TGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDK
RACANDLLVDEFLK
Ligand information
Ligand IDS0L
InChIInChI=1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)
InChIKeyZGCMQKWOUIMBEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N(c3cc(c1nncn1C2CC2)ccc3)C(=O)c4nccc(c4)n5cnc(c5)C6CC6
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)c2cc(ccn2)n3cc(nc3)C4CC4)c5nncn5C6CC6
CACTVS 3.385O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C6CC6
FormulaC23 H21 N7 O
Name4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
ChEMBLCHEMBL4783726
DrugBank
ZINCZINC000114896012
PDB chain6e2o Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6e2o ASK1 contributes to fibrosis and dysfunction in models of kidney disease.
Resolution2.389 Å
Binding residue
(original residue number in PDB)		L686 A707 K709 M754 E755 Q756 V757 P758 G759 D807 L810 D822
Binding residue
(residue number reindexed from 1)		L17 A38 K40 M83 E84 Q85 V86 P87 G88 D136 L139 D151
Annotation score1
Binding affinityMOAD: Kd=2.9nM
PDBbind-CN: -logKd/Ki=8.54,Kd=2.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D803 K805 D807 N808 D822 T842
Catalytic site (residue number reindexed from 1) D132 K134 D136 N137 D151 T167
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:6e2o, PDBe:6e2o, PDBj:6e2o
PDBsum6e2o
PubMed30024858
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

[Back to BioLiP]