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 Phosphonothreonine Ligand Info
Canonical SMILES CC(C(C(=O)O)N)OP(=O)(O)O
InChI 1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1
InChIKey USRGIUJOYOXOQJ-GBXIJSLDSA-N
PubChem Compound ID 3246323
Drug Binding Sites of Target  Top
PDB ID: 6E2N      ASK1 kinase domain complex with inhibitor
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
LLEYDYEYDE
679
NGDRVVLGKG
689
TYGIVYAGRD
699
LSNQVRIAIK
709
EIPERYSQPL
722

HEEIALHKHL
732
KHKNIVQYLG
742
SFSENGFIKI
752
FMEQVPGGSL
762
SALLRSKWGP
772

LKDNEQTIGF
782
YTKQILEGLK
792
YLHDNQIVHR
802
DIKGDNVLIN
812
TYSGVLKISD
822

FGTSKRLAGC
835
TEFTGTLQYM
846
APEIIDKGPR
856
GYGKAADIWS
866
LGCTIIEMAT
876

GKPPFYELGE
886
PQAAMFKVGM
896
FKVHPEIPES
906
MSAEAKAFIL
916
KCFEPDPDKR
926

ACANDLLVDE
936
FLK
Residue
Distance (Å)
ARG802
2.378
LYS827
2.660
THR836
2.521
GLU837
1.336
PHE839
1.326
Residue
Distance (Å)
THR840
3.331
ILE850
4.432
LYS853
3.077
TYR858
2.935
PDB ID: 6E2M      ASK1 kinase domain complex with inhibitor
Method X-ray diffraction Resolution 2.25 Å Mutation No [1]
PDB Sequence
LLEYDYEYDE
679
NGDRVVLGKG
689
TYGIVYAGRD
699
LSNQVRIAIK
709
EIPYSQPLHE
724

EIALHKHLKH
734
KNIVQYLGSF
744
SENFIKIFME
755
QVPGGSLSAL
765
LRSKWGPLKD
775

NEQTIGFYTK
785
QILEGLKYLH
795
DNQIVHRDIK
805
GDNVLINTYS
815
GVLKISDFGT
825

SKRLAPCTEF
839
TGTLQYMAPE
849
IIDKGPRGYG
859
KAADIWSLGC
869
TIIEMATGKP
879

PFYELGEPQA
889
AMFKVGMFKV
899
HPEIPESMSA
909
EAKAFILKCF
919
EPDPDKRACA
929

NDLLVDEFLK
939
Residue
Distance (Å)
ARG802
2.701
LYS827
2.853
THR836
2.849
GLU837
1.326
PHE839
1.325
Residue
Distance (Å)
THR840
3.428
ILE850
4.113
LYS853
3.843
TYR858
2.878
PDB ID: 6E2O      ASK1 kinase domain complex with inhibitor
Method X-ray diffraction Resolution 2.39 Å Mutation No [1]
PDB Sequence
LLEYDYEYDE
679
NGDRVVLGKG
689
TYGIVYAGRD
699
LSNQVRIAIK
709
EIPESRYSQP
721

LHEEIALHKH
731
LKHKNIVQYL
741
GSFSENGFIK
751
IFMEQVPGGS
761
LSALLRSKWG
771

PLKDNEQTIG
781
FYTKQILEGL
791
KYLHDNQIVH
801
RDIKGDNVLI
811
NTYSGVLKIS
821

DFGTSKRLAC
835
TEFTGTLQYM
846
APEIIDKGPR
856
GYGKAADIWS
866
LGCTIIEMAT
876

GKPPFYELGE
886
PQAAMFKVGM
896
FKVHPEIPES
906
MSAEAKAFIL
916
KCFEPDPDKR
926

ACANDLLVDE
936
FLK
Residue
Distance (Å)
ARG802
2.574
LYS827
2.202
THR836
2.622
GLU837
1.348
PHE839
1.312
Residue
Distance (Å)
THR840
3.296
ILE850
4.394
LYS853
3.188
TYR858
3.014
References  Top
REF 1 ASK1 contributes to fibrosis and dysfunction in models of kidney disease. J Clin Invest. 2018 Oct 1;128(10):4485-4500.

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