Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T97589 Target Info
Target Name Apoptosis signal-regulating kinase 1 (MAP3K5)
Synonyms Mitogen-activated protein kinase kinase kinase 5; MEKK5; MEKK 5; MEK kinase 5; MAPKKK5; MAPK/ERK kinase kinase 5; ASK1; ASK-1
Target Type Clinical trial Target
Gene Name MAP3K5
Biochemical Class Kinase
UniProt ID
M3K5_HUMAN
Ligand General Information  Top
Ligand Name N-(6-(4-Isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-3-methoxy-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide Ligand Info
Canonical SMILES CC(C)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=CN(N=C3OC)C4=NC=CN=C4
InChI 1S/C19H19N9O2/c1-12(2)27-11-22-25-17(27)14-5-4-6-15(23-14)24-18(29)13-10-28(26-19(13)30-3)16-9-20-7-8-21-16/h4-12H,1-3H3,(H,23,24,29)
InChIKey FTPVMITWJIXRGQ-UHFFFAOYSA-N
PubChem Compound ID 146027049
Drug Binding Sites of Target  Top
PDB ID: 7MU7      Ask1 bound to compound 3
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
PDB Sequence
LEYDYEYDEN
680
GDRVVLGKGT
690
YGIVYAGRDL
700
SNQVRIAIKE
710
IPERDSRYSQ
720

PLHEEIALHK
730
HLKHKNIVQY
740
LGSFSENGFI
750
KIFMEQVPGG
760
SLSALLRSKW
770

GPLKDNEQTI
780
GFYTKQILEG
790
LKYLHDNQIV
800
HRDIKGDNVL
810
INTYSGVLKI
820

SDFGTSKRLE
837
EFTGTLQYMA
847
PEIIDKGPRG
857
YGKAADIWSL
867
GCTIIEMATG
877

KPPFYELGEP
887
QAAMFKVGMF
897
KVHPEIPESM
907
SAEAKAFILK
917
CFEPDPDKRA
927

CANDLLVDEF
937
LKV
Residue
Distance (Å)
LEU686
3.191
GLY687
3.727
LYS688
4.061
GLY689
3.707
VAL694
3.733
ALA707
3.578
LYS709
2.771
GLU725
4.624
VAL738
3.444
MET754
3.511
GLU755
3.231
Residue
Distance (Å)
GLN756
3.455
VAL757
2.810
PRO758
4.432
GLY759
3.361
GLY760
3.714
SER761
4.201
ASP807
3.406
ASN808
3.637
LEU810
3.333
SER821
3.879
ASP822
3.530
PDB ID: 6VRE      Structure of ASK1 bound to BIO-1772961
Method X-ray diffraction Resolution 2.29 Å Mutation No [2]
PDB Sequence
LEYDYEYDEN
680
GDRVVLGKGT
690
YGIVYAGRDL
700
SNQVRIAIKE
710
IPERDSSQPL
722

HEEIALHKHL
732
KHKNIVQYLG
742
SFSENGFIKI
752
FMEQVPGGSL
762
SALLRSKWGP
772

LKDNEQTIGF
782
YTKQILEGLK
792
YLHDNQIVHR
802
DIKGDNVLIN
812
TYSGVLKISD
822

FGTSKRLEEF
839
TGTLQYMAPE
849
IIDKGPRGYG
859
KAADIWSLGC
869
TIIEMATGKP
879

PFYELGEPQA
889
AMFKVGMFKV
899
HPEIPESMSA
909
EAKAFILKCF
919
EPDPDKRACA
929

NDLLVDEFLK
939
V
Residue
Distance (Å)
LEU686
3.233
GLY687
3.748
LYS688
3.827
GLY689
3.630
VAL694
3.745
ALA707
3.565
LYS709
2.700
GLU725
4.557
VAL738
3.433
MET754
3.413
GLU755
3.235
Residue
Distance (Å)
GLN756
3.453
VAL757
2.793
PRO758
4.370
GLY759
3.218
GLY760
3.701
SER761
4.221
ASP807
3.426
ASN808
3.639
LEU810
3.322
SER821
3.532
ASP822
3.567
References  Top
REF 1 Discovery of Potent, Selective and CNS-Penetrant Apoptosis Signal-regulating Kinase 1 (ASK1) Inhibitors that Modulate Brain Inflammation in Vivo
REF 2 Discovery of CNS-Penetrant Apoptosis Signal-Regulating Kinase 1 (ASK1) Inhibitors. ACS Med Chem Lett. 2020 Feb 12;11(4):485-490.

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