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Chlorine in PDB 5hln: X-Ray Crystal Structure of GSK3B in Complex with CHIR99021

Enzymatic activity of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021

All present enzymatic activity of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021:
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021, PDB code: 5hln was solved by A.White, D.Lakshminarasimhan, A.Nadupalli, R.K.Suto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.28 / 3.10
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 163.521, 163.521, 84.930, 90.00, 90.00, 120.00
R / Rfree (%) 17 / 23.6

Other elements in 5hln:

The structure of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021 (pdb code 5hln). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021, PDB code: 5hln:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5hln

Go back to Chlorine Binding Sites List in 5hln
Chlorine binding site 1 out of 4 in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:93.8
occ:1.00
CL1 A:65C501 0.0 93.8 1.0
C19 A:65C501 1.8 77.0 1.0
C18 A:65C501 2.7 72.3 1.0
C20 A:65C501 2.8 80.4 1.0
CB A:ASP200 3.7 81.5 1.0
CB A:PHE67 3.7 92.0 1.0
CG A:PHE67 3.8 87.7 1.0
CD2 A:PHE67 4.0 83.5 1.0
SG A:CYS199 4.0 71.1 1.0
C17 A:65C501 4.0 66.5 1.0
C21 A:65C501 4.1 84.5 1.0
CE A:LYS85 4.2 95.3 1.0
CG A:ASP200 4.3 89.6 1.0
CA A:ASP200 4.3 84.9 1.0
OD1 A:ASN186 4.4 72.8 1.0
CD1 A:PHE67 4.4 91.0 1.0
N A:ASP200 4.4 83.9 1.0
OD1 A:ASP200 4.5 86.3 1.0
C16 A:65C501 4.6 72.5 1.0
CG2 A:VAL70 4.6 76.5 1.0
CE2 A:PHE67 4.7 91.0 1.0
N6 A:65C501 4.8 86.0 1.0
C12 A:65C501 4.9 84.5 1.0
C14 A:65C501 4.9 78.6 1.0
OD2 A:ASP200 5.0 0.3 1.0
CD A:LYS85 5.0 85.8 1.0

Chlorine binding site 2 out of 4 in 5hln

Go back to Chlorine Binding Sites List in 5hln
Chlorine binding site 2 out of 4 in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:84.0
occ:1.00
CL A:65C501 0.0 84.0 1.0
C17 A:65C501 1.8 66.5 1.0
C18 A:65C501 2.7 72.3 1.0
C16 A:65C501 2.8 72.5 1.0
C5 A:65C501 3.1 69.3 1.0
C3 A:65C501 3.2 68.5 1.0
C4 A:65C501 3.2 64.3 1.0
N1 A:65C501 3.4 61.5 1.0
CZ A:PHE67 3.5 92.7 1.0
CG2 A:ILE62 3.6 68.5 1.0
CA A:GLY63 3.6 78.9 1.0
N A:GLY63 3.7 77.2 1.0
N A:65C501 3.7 71.4 1.0
CE1 A:PHE67 3.9 91.3 1.0
CB A:VAL70 3.9 78.2 1.0
N2 A:65C501 4.0 64.8 1.0
C1 A:65C501 4.0 72.2 1.0
C A:GLY63 4.0 82.1 1.0
C19 A:65C501 4.0 77.0 1.0
C21 A:65C501 4.1 84.5 1.0
CE2 A:PHE67 4.1 91.0 1.0
CB A:ILE62 4.1 72.9 1.0
C2 A:65C501 4.2 68.0 1.0
C15 A:65C501 4.3 62.7 1.0
CG2 A:VAL70 4.3 76.5 1.0
C A:ILE62 4.3 74.7 1.0
O A:GLY63 4.4 93.0 1.0
N A:ASN64 4.5 96.3 1.0
CG1 A:VAL70 4.5 74.0 1.0
C20 A:65C501 4.6 80.4 1.0
C6 A:65C501 4.8 65.8 1.0
CD1 A:PHE67 4.8 91.0 1.0
C13 A:65C501 4.9 78.6 1.0
O A:ILE62 4.9 0.7 1.0
CA A:ILE62 4.9 77.6 1.0
N7 A:65C501 4.9 60.5 1.0
C A:65C501 5.0 78.3 1.0

Chlorine binding site 3 out of 4 in 5hln

Go back to Chlorine Binding Sites List in 5hln
Chlorine binding site 3 out of 4 in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:0.8
occ:1.00
CL1 B:65C501 0.0 0.8 1.0
C19 B:65C501 1.8 0.1 1.0
C18 B:65C501 2.7 98.2 1.0
C20 B:65C501 2.8 0.7 1.0
CB B:PHE67 3.6 91.3 1.0
CG B:PHE67 3.7 96.2 1.0
CB B:ASP200 3.7 96.0 1.0
CD2 B:PHE67 4.0 97.1 1.0
C17 B:65C501 4.0 97.8 1.0
OD1 B:ASN186 4.1 84.8 1.0
C21 B:65C501 4.1 0.6 1.0
CD1 B:PHE67 4.2 97.5 1.0
CG B:ASP200 4.3 0.9 1.0
CE B:LYS85 4.4 0.4 1.0
SG B:CYS199 4.4 98.5 1.0
CA B:ASP200 4.4 87.6 1.0
N B:ASP200 4.5 90.6 1.0
C16 B:65C501 4.6 0.9 1.0
OD1 B:ASP200 4.6 0.3 1.0
N6 B:65C501 4.6 0.7 1.0
CD B:LYS85 4.7 99.5 1.0
CE2 B:PHE67 4.7 0.6 1.0
CG2 B:VAL70 4.7 80.4 1.0
NZ B:LYS85 4.8 0.7 1.0
CE1 B:PHE67 4.9 0.7 1.0
OD2 B:ASP200 4.9 0.4 1.0
C14 B:65C501 4.9 0.7 1.0

Chlorine binding site 4 out of 4 in 5hln

Go back to Chlorine Binding Sites List in 5hln
Chlorine binding site 4 out of 4 in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:0.2
occ:1.00
CL B:65C501 0.0 0.2 1.0
C17 B:65C501 1.8 97.8 1.0
C18 B:65C501 2.8 98.2 1.0
C16 B:65C501 2.8 0.9 1.0
C5 B:65C501 3.1 0.7 1.0
CZ B:PHE67 3.3 96.5 1.0
C4 B:65C501 3.3 0.4 1.0
C3 B:65C501 3.4 0.8 1.0
N1 B:65C501 3.6 97.8 1.0
CG2 B:ILE62 3.7 94.8 1.0
CE1 B:PHE67 3.8 0.7 1.0
CB B:VAL70 3.8 81.7 1.0
N2 B:65C501 3.9 0.5 1.0
CG2 B:VAL70 3.9 80.4 1.0
CA B:GLY63 3.9 82.2 1.0
N B:GLY63 3.9 78.1 1.0
O B:GLY63 4.0 92.4 1.0
N B:65C501 4.0 98.9 1.0
C19 B:65C501 4.0 0.1 1.0
CE2 B:PHE67 4.1 0.6 1.0
C21 B:65C501 4.1 0.6 1.0
C B:GLY63 4.1 81.6 1.0
C B:ILE62 4.2 82.2 1.0
CB B:ILE62 4.2 91.8 1.0
C1 B:65C501 4.3 0.1 1.0
O B:ILE62 4.3 94.9 1.0
C15 B:65C501 4.3 0.1 1.0
CG1 B:VAL70 4.5 87.7 1.0
C2 B:65C501 4.5 95.6 1.0
C20 B:65C501 4.6 0.7 1.0
C6 B:65C501 4.7 0.6 1.0
CD1 B:PHE67 4.8 97.5 1.0
N B:VAL70 4.8 82.5 1.0
N7 B:65C501 4.9 0.8 1.0
CA B:VAL70 4.9 80.7 1.0
CA B:ILE62 4.9 86.8 1.0
C13 B:65C501 5.0 0.7 1.0

Reference:

F.F.Wagner, J.A.Bishop, J.P.Gale, X.Shi, M.Walk, J.Ketterman, D.Patnaik, D.Barker, D.Walpita, A.J.Campbell, S.Nguyen, M.Lewis, L.Ross, M.Weiwer, W.F.An, A.R.Germain, P.P.Nag, S.Metkar, T.Kaya, S.Dandapani, D.E.Olson, A.L.Barbe, F.Lazzaro, J.R.Sacher, J.H.Cheah, D.Fei, J.Perez, B.Munoz, M.Palmer, K.Stegmaier, S.L.Schreiber, E.Scolnick, Y.L.Zhang, S.J.Haggarty, E.B.Holson, J.Q.Pan. Inhibitors of Glycogen Synthase Kinase 3 with Exquisite Kinome-Wide Selectivity and Their Functional Effects. Acs Chem.Biol. V. 11 1952 2016.
ISSN: ESSN 1554-8937
PubMed: 27128528
DOI: 10.1021/ACSCHEMBIO.6B00306
Page generated: Sat Dec 12 11:48:49 2020

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