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 Staurosporine Ligand Info
Canonical SMILES CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC
InChI 1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKey HKSZLNNOFSGOKW-FYTWVXJKSA-N
PubChem Compound ID 44259
Drug Binding Sites of Target  Top
PDB ID: 4BF2      Crystal Structures of Ask1-inhibitor Complexes
Method X-ray diffraction Resolution 2.11 Å Mutation Yes [1]
PDB Sequence
LEYDYEYDEN
680
GDRVVLGKGT
690
YGIVYAGRDL
700
SNQVRIAIKE
710
IPEEEIALHK
730

HLKHKNIVQY
740
LGSFSENGFI
750
KIFMEQVPGG
760
SLSALLRSKW
770
GPLKDNEQTI
780

GFYTKQILEG
790
LKYLHDNQIV
800
HRDIKGDNVL
810
INTYSGVLKI
820
SDFGTSKRLA
830

EEFTGTLQYM
846
APEIIDKGPR
856
GYGKAADIWS
866
LGCTIIEMAT
876
GKPPFYELGE
886

PQAAMFKVGM
896
FKVHPEIPES
906
MSAEAKAFIL
916
KCFEPDPDKR
926
ACANDLLVDE
936

FLK
Residue
Distance (Å)
LEU686
3.347
GLY687
3.246
LYS688
3.405
GLY689
3.742
VAL694
3.635
ALA707
3.370
LYS709
4.210
VAL738
3.859
MET754
3.746
GLU755
2.773
GLN756
3.371
Residue
Distance (Å)
VAL757
2.789
GLY759
3.965
GLY760
3.800
SER761
3.893
SER763
4.583
ASP807
2.676
ASN808
3.873
LEU810
3.370
SER821
3.126
ASP822
3.367
PDB ID: 2CLQ      Structure of mitogen-activated protein kinase kinase kinase 5
Method X-ray diffraction Resolution 2.30 Å Mutation No [2]
PDB Sequence
LLEYDYEYDE
679
NGDRVVLGKG
689
TYGIVYAGRD
699
LSNQVRIAIK
709
EIPERDSQPL
722

HEEIALHKHL
732
KHKNIVQYLG
742
SFSENGFIKI
752
FMEQVPGGSL
762
SALLRSKWGP
772

LKDNEQTIGF
782
YTKQILEGLK
792
YLHDNQIVHR
802
DIKGDNVLIN
812
TYSGVLKISD
822

FGTSKRLAGE
837
TFTGTLQYMA
847
PEIIDKGPRG
857
YGKAADIWSL
867
GCTIIEMATG
877

KPPFYELGEP
887
QAAMFKVGMF
897
KVHPEIPESM
907
SAEAKAFILK
917
CFEPDPDKRA
927

CANDLLVDEF
937
LKV
Residue
Distance (Å)
LEU686
3.432
GLY687
3.285
LYS688
3.931
GLY689
3.948
VAL694
3.472
ALA707
3.479
LYS709
3.999
VAL738
3.869
MET754
3.666
GLU755
2.748
GLN756
3.397
Residue
Distance (Å)
VAL757
2.779
GLY759
3.745
GLY760
3.830
SER761
3.707
SER763
4.370
ASP807
2.904
ASN808
3.759
LEU810
3.202
SER821
3.401
PHE823
3.920
References  Top
REF 1 Crystal structures of ASK1-inhibtor complexes provide a platform for structure-based drug design. Protein Sci. 2013 Aug;22(8):1071-7.
REF 2 Structural and functional characterization of the human protein kinase ASK1. Structure. 2007 Oct;15(10):1215-26.

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