4ANB Chain A
Dual specificity mitogen-activated protein kinase kinase 1 (MAP2K1)
Inactive — 0.0%DFG-inαC-outType3,ATPlike · YQY
Resolution
2.2 Å
R-value
0.23
Predicted activity confidence0.0%
Structure info
Alternate conformation—
Missing atoms0
Missing residues0
Salt bridge (KinCore)Saltbr-out
Sequence info
PDB sequence
MALGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANEFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPRPPMAIFELLDYIVNEPPPKLPSAVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL
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--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------RGEIKLCDFGVSGQLIDEMA-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------NEFVGTRSYMSPERLQG--------------------------------THYS-VQSDIWSMGLSLVEMAVG-----------------RYP------------------------------------------------RPP--MAIFELLDYIVNE--PPPKLPSAVFS----------------------------------------------------------------------------------------------------LEFQDFVNKCLIKNPAERAD--------------LKQLMVHAFI
Activation segment
DFGVSGQLIDEMA-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------NEFVGTRSYMSPE
Binding pocket
SELGAGNGGVVFKMARKLIQIIRELQVLHECNPYIVGFYGASICMEHMDGGSLDQVLKKLREKHKIMHRDVKPSNILVLCDFGVS
Ligand info
Orthosteric ligand
YQY
Allosteric ligand
None
Ligand typeType3,ATPlike
Consensus conformation
DFG conformationin
αC-helix conformationout
Predicted activityinactive
KinaDB — structure detail · data from Browse_each_pdb_structure.csv · PDB 4ANB, Chain A