Chlorine in PDB 6g54: Crystal Structure of ERK2 Covalently Bound to SM1-71

Enzymatic activity of Crystal Structure of ERK2 Covalently Bound to SM1-71

All present enzymatic activity of Crystal Structure of ERK2 Covalently Bound to SM1-71:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of ERK2 Covalently Bound to SM1-71, PDB code: 6g54 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) 49.65 / 2.05
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 91.751, 91.751, 99.305, 90.00, 90.00, 120.00
R / Rfree (%) 18.3 / 22.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of ERK2 Covalently Bound to SM1-71 (pdb code 6g54). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of ERK2 Covalently Bound to SM1-71, PDB code: 6g54:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6g54

Go back to Chlorine Binding Sites List in 6g54
Chlorine binding site 1 out of 2 in the Crystal Structure of ERK2 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 ERK2 Covalently Bound to SM1-71 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:42.0
occ:1.00
CL19 A:6H3403 0.0 42.0 1.0
C18 A:6H3403 1.7 37.0 1.0
C17 A:6H3403 2.7 40.6 1.0
C20 A:6H3403 2.7 40.4 1.0
N21 A:6H3403 3.0 41.9 1.0
OE1 A:GLN105 3.2 44.8 1.0
O32 A:6H3403 3.6 41.6 1.0
O A:HOH522 3.7 49.9 1.0
CD1 A:LEU156 3.9 40.8 1.0
CD A:GLN105 3.9 43.1 1.0
N16 A:6H3403 4.0 42.4 1.0
N33 A:6H3403 4.0 39.6 1.0
CB A:ALA52 4.1 47.1 1.0
CB A:GLN105 4.1 44.4 1.0
C29 A:6H3403 4.4 41.6 1.0
C15 A:6H3403 4.4 42.6 1.0
C22 A:6H3403 4.4 47.0 1.0
O A:ASP106 4.6 43.0 1.0
CG A:GLN105 4.6 44.1 1.0
C31 A:6H3403 4.6 40.5 1.0
CG1 A:ILE84 4.7 41.3 1.0
NE2 A:GLN105 4.8 41.2 1.0
CD1 A:ILE84 4.9 41.2 1.0
CD2 A:LEU156 4.9 40.5 1.0
N28 A:6H3403 5.0 44.4 1.0

Chlorine binding site 2 out of 2 in 6g54

Go back to Chlorine Binding Sites List in 6g54
Chlorine binding site 2 out of 2 in the Crystal Structure of ERK2 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 ERK2 Covalently Bound to SM1-71 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl417

b:40.6
occ:0.50
O A:HOH620 3.1 40.7 1.0
N A:LEU234 3.2 35.9 1.0
N A:TYR233 3.8 37.5 1.0
CB A:TYR233 3.8 39.1 1.0
CB A:LEU234 3.8 37.4 1.0
CG A:LEU234 3.9 39.4 1.0
CB A:HIS232 3.9 41.1 1.0
CA A:TYR233 4.1 37.4 1.0
CA A:LEU234 4.1 36.3 1.0
C A:TYR233 4.1 37.3 1.0
O A:HOH615 4.2 40.1 0.5
CD1 A:LEU234 4.4 39.9 1.0
C A:HIS232 4.4 37.6 1.0
N A:ASP235 4.8 33.8 1.0
CA A:HIS232 4.8 39.5 1.0
CG A:TYR233 4.9 39.1 1.0
CD2 A:TYR233 4.9 40.1 1.0
CG A:HIS232 5.0 43.0 1.0

Reference:

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
Page generated: Sat Dec 12 13:00:37 2020

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