3E8N Chain A
Dual specificity mitogen-activated protein kinase kinase 1 (MAP2K1)
Inactive — 0.4%DFG-inαC-outATPlike,Type3 · ATP
Resolution
2.5 Å
R-value
0.219
Predicted activity confidence0.4%
Structure info
Alternate conformation—
Missing atoms0
Missing residues0
Salt bridge (KinCore)Saltbr-out
Sequence info
PDB sequence
MELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN
UniProt reference sequence
FEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFI
Aligned reference sequence
FEKI----------------SELGAGN----------------GGVVFKVSH--KP------------------------------------SGLVMARKLIH--LEIKPAI---------------------------RNQIIRELQVLHEC--------------------------NSPYIVGFYGAFYSDG--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------EISICMEHMDG--------------GSLDQVLKK--AG-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------RIPEQILGKVSIAVIKGLTYLREK--H------------------------------------------KIMHRDV-----KPSNILVNS--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------RGEIKLCDFGVSGQLIDSMA-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------NSFVGTRSYMSPERLQG--------------------------------THYS-VQSDIWSMGLSLVEMAVG-----------------RYPIPP--PDAKELELMFGCQV----EGDAAETPPRPRTPGRPLSSYGMDSRPP--MAIFELLDYIVNE--PPPKLPSGVFS----------------------------------------------------------------------------------------------------LEFQDFVNKCLIKNPAERAD--------------LKQLMVHAFI
Shaded segments mark residues present in the UniProt reference but not resolved in this structure.
Projected alignment
FEKI----------------SELGAGN----------------GGVVFKVSH--KP------------------------------------SGLVMARKLIH--LEIKPAI---------------------------RNQIIRELQVLHEC--------------------------NSPYIVGFYGAFYSDG--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------EISICMEHMDG--------------GSLDQVLKK--AG-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------RIPEQILGKVSIAVIKGLTYLREK--H------------------------------------------KIMHRDV-----KPSNILVNS--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------RGEIKLCDFGVSGQLIDSMA-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------NS-VGTRSYMSPERLQG--------------------------------THYS-VQSDIWSMGLSLVEMAVG-----------------RYPIPP--PDAKELELMF----------------------------------PP--MAIFELLDYIVNE--PPPKLPSGVFS----------------------------------------------------------------------------------------------------LEFQDFVNKCLIKNPAERAD--------------LKQLMVHAFI
Activation segment
DFGVSGQLIDSMA-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------NS-VGTRSYMSPE
Binding pocket
SELGAGNGGVVFKMARKLIQIIRELQVLHECNPYIVGFYGASICMEHMDGGSLDQVLKKLREKHKIMHRDVKPSNILVLCDFGVS
Ligand info
Orthosteric ligand
ATP
Allosteric ligand
None
Ligand typeATPlike,Type3
Consensus conformation
DFG conformationin
αC-helix conformationout
Predicted activityinactive
KinaDB — structure detail · data from Browse_each_pdb_structure.csv · PDB 3E8N, Chain A