Chlorine in PDB 6ges: Crystal Structure of ERK1 Covalently Bound to SM1-71

All present enzymatic activity of Crystal Structure of ERK1 Covalently Bound to SM1-71:
2.7.11.24;

The structure of Crystal Structure of ERK1 Covalently Bound to SM1-71, PDB code: 6ges was solved by A.Chaikuad, R.Suman, C.H.Arrowsmith, A.M.Edwards, C.Bountra, N.S.Gray, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.02 / 2.07
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.974, 94.041, 64.916, 90.00, 91.80, 90.00
R / Rfree (%)	17 / 21.3

The binding sites of Chlorine atom in the Crystal Structure of ERK1 Covalently Bound to SM1-71 (pdb code 6ges). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of ERK1 Covalently Bound to SM1-71, PDB code: 6ges:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of ERK1 Covalently Bound to SM1-71


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of ERK1 Covalently Bound to SM1-71 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:49.9 occ:1.00 CL19 A:6H3401 0.0 49.9 1.0 C18 A:6H3401 1.8 46.0 1.0 C17 A:6H3401 2.7 44.7 1.0 C20 A:6H3401 2.8 46.6 1.0 OE1 A:GLN122 2.9 45.7 1.0 N21 A:6H3401 3.1 46.7 1.0 CD A:GLN122 3.5 43.2 1.0 O32 A:6H3401 3.7 58.2 1.0 C31 A:6H3401 3.9 54.2 1.0 N16 A:6H3401 4.0 43.8 1.0 N33 A:6H3401 4.0 46.5 1.0 CD1 A:LEU173 4.1 38.4 1.0 NE2 A:GLN122 4.1 43.7 1.0 CB A:GLN122 4.2 39.8 1.0 C29 A:6H3401 4.2 57.2 1.0 CB A:ALA69 4.4 37.8 1.0 C15 A:6H3401 4.4 49.3 1.0 C22 A:6H3401 4.4 52.9 1.0 CG A:GLN122 4.4 43.5 1.0 C30 A:6H3401 4.7 53.0 1.0 CG1 A:ILE101 4.7 38.9 1.0 N28 A:6H3401 4.9 55.1 1.0 CE A:LYS71 4.9 60.1 1.0 O A:HOH593 4.9 40.0 1.0 CG1 A:VAL56 5.0 40.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of ERK1 Covalently Bound to SM1-71


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of ERK1 Covalently Bound to SM1-71 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:58.2 occ:1.00 CL A:EWH402 0.0 58.2 1.0 C18 A:EWH402 1.7 63.6 1.0 C19 A:EWH402 2.7 68.9 1.0 C8 A:EWH402 2.8 64.4 1.0 N4 A:EWH402 3.1 65.0 1.0 O A:EWH402 3.6 54.7 1.0 O A:ASN255 3.6 39.7 1.0 CB A:ASN255 3.7 41.1 1.0 CA A:ASN255 3.8 40.5 1.0 OD1 A:ASN255 3.8 46.2 1.0 CG A:ASN255 3.9 45.2 1.0 N6 A:EWH402 4.0 74.1 1.0 N3 A:EWH402 4.0 65.5 1.0 C A:ASN255 4.1 41.2 1.0 C15 A:EWH402 4.1 58.8 1.0 C9 A:EWH402 4.3 66.6 1.0 CB A:LEU258 4.4 40.1 1.0 C7 A:EWH402 4.4 76.3 1.0 CD1 A:LEU284 4.4 52.0 1.0 CD2 A:LEU284 4.5 51.3 1.0 C16 A:EWH402 4.6 54.3 1.0 N A:GLY259 4.7 43.8 1.0 ND2 A:ASN255 4.7 42.2 1.0 CD1 A:LEU258 4.9 44.7 1.0 N5 A:EWH402 5.0 65.7 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of ERK1 Covalently Bound to SM1-71


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of ERK1 Covalently Bound to SM1-71 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:38.8 occ:1.00 CL19 B:6H3401 0.0 38.8 1.0 C18 B:6H3401 1.8 42.1 1.0 C17 B:6H3401 2.8 45.6 1.0 C20 B:6H3401 2.8 44.3 1.0 OE1 B:GLN122 2.8 48.6 1.0 N21 B:6H3401 3.1 49.9 1.0 O32 B:6H3401 3.3 62.5 1.0 CD B:GLN122 3.5 44.2 1.0 C31 B:6H3401 3.6 58.0 1.0 C29 B:6H3401 3.9 63.5 1.0 NE2 B:GLN122 4.0 43.4 1.0 N16 B:6H3401 4.0 42.4 1.0 CD1 B:LEU173 4.0 40.1 1.0 N33 B:6H3401 4.1 48.7 1.0 C30 B:6H3401 4.2 62.7 1.0 CB B:GLN122 4.4 40.9 1.0 O B:HOH579 4.4 40.3 1.0 C15 B:6H3401 4.5 51.6 1.0 CG B:GLN122 4.5 44.1 1.0 C22 B:6H3401 4.5 54.6 1.0 CE B:LYS71 4.6 57.4 1.0 CG1 B:ILE101 4.7 41.5 1.0 N28 B:6H3401 4.7 56.9 1.0 CB B:ALA69 4.8 37.2 1.0 CB B:CYS183 4.9 44.1 1.0 NZ B:LYS71 4.9 60.9 1.0

S.Rao, D.Gurbani, G.Du, R.A.Everley, C.M.Browne, A.Chaikuad, L.Tan, M.Schroder, S.Gondi, S.B.Ficarro, T.Sim, N.D.Kim, M.J.Berberich, S.Knapp, J.A.Marto, K.D.Westover, P.K.Sorger, N.S.Gray. Leveraging Compound Promiscuity to Identify Targetable Cysteines Within the Kinome. Cell Chem Biol V. 26 818 2019.
ISSN: ESSN 2451-9456
PubMed: 30982749
DOI: 10.1016/J.CHEMBIOL.2019.02.021