Chlorine in PDB 7ssb: Co-Structure of PKG1 Regulatory Domain with Compound 33

Enzymatic activity of Co-Structure of PKG1 Regulatory Domain with Compound 33

All present enzymatic activity of Co-Structure of PKG1 Regulatory Domain with Compound 33:
2.7.11.12;

Protein crystallography data

The structure of Co-Structure of PKG1 Regulatory Domain with Compound 33, PDB code: 7ssb was solved by T.O.Fischmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.20 / 1.40
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 56.394, 80.656, 63.222, 90, 90, 90
R / Rfree (%) 21 / 22.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Co-Structure of PKG1 Regulatory Domain with Compound 33 (pdb code 7ssb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Co-Structure of PKG1 Regulatory Domain with Compound 33, PDB code: 7ssb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7ssb

Go back to Chlorine Binding Sites List in 7ssb
Chlorine binding site 1 out of 2 in the Co-Structure of PKG1 Regulatory Domain with Compound 33


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Structure of PKG1 Regulatory Domain with Compound 33 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl9901

b:20.1
occ:1.00
CL37 A:B4I9901 0.0 20.1 1.0
C32 A:B4I9901 1.7 13.1 1.0
C31 A:B4I9901 2.7 12.9 1.0
C33 A:B4I9901 2.7 13.2 1.0
CD1 A:LEU248 3.5 11.9 1.0
CG2 A:ILE331 3.6 8.6 1.0
CD2 A:PHE273 3.7 6.8 1.0
CE2 A:PHE273 3.8 10.1 1.0
C34 A:B4I9901 4.0 10.6 1.0
C30 A:B4I9901 4.0 10.0 1.0
CD2 A:LEU248 4.0 12.5 1.0
CG A:LEU248 4.4 11.4 1.0
C35 A:B4I9901 4.5 13.4 1.0
CE1 A:PHE237 4.5 12.4 1.0
CB A:ILE331 4.7 8.3 1.0
CD1 A:PHE336 4.7 10.8 1.0
CD1 A:ILE331 4.7 10.3 1.0
CD1 A:ILE275 4.7 10.8 1.0
CD2 A:LEU252 4.8 9.9 1.0
CZ A:PHE237 4.9 11.9 1.0
CG A:PHE273 4.9 5.5 1.0
CE1 A:PHE336 5.0 10.9 1.0

Chlorine binding site 2 out of 2 in 7ssb

Go back to Chlorine Binding Sites List in 7ssb
Chlorine binding site 2 out of 2 in the Co-Structure of PKG1 Regulatory Domain with Compound 33


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Structure of PKG1 Regulatory Domain with Compound 33 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl9901

b:19.7
occ:1.00
CL36 A:B4I9901 0.0 19.7 1.0
C34 A:B4I9901 1.7 10.6 1.0
C33 A:B4I9901 2.7 13.2 1.0
C35 A:B4I9901 2.7 13.4 1.0
C1 A:B4I9901 3.7 16.7 1.0
C6 A:B4I9901 3.9 16.2 1.0
C32 A:B4I9901 4.0 13.1 1.0
C30 A:B4I9901 4.0 10.0 1.0
CD1 A:LEU240 4.0 21.9 1.0
CD2 A:LEU240 4.2 20.9 1.0
C2 A:B4I9901 4.2 14.6 1.0
CD1 A:ILE340 4.4 25.4 1.0
C31 A:B4I9901 4.5 12.9 1.0
C5 A:B4I9901 4.5 14.2 1.0
CE1 A:PHE336 4.7 10.9 1.0
CG A:LEU240 4.8 21.0 1.0
C3 A:B4I9901 4.8 12.1 1.0
C4 A:B4I9901 5.0 12.2 1.0

Reference:

V.W.Mak, A.M.Patel, R.Yen, J.Hanisak, Y.H.Lim, J.Bao, R.Zheng, W.M.Seganish, Y.Yu, D.R.Healy, A.Ogawa, Z.Ren, A.Soriano, G.P.Ermakov, M.Beaumont, E.Metwally, A.C.Cheng, A.Verras, T.Fischmann, M.Zebisch, H.L.Silvestre, P.A.Mcewan, J.Barker, P.Rearden, T.J.Greshock. Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1 Alpha. J.Med.Chem. V. 65 10318 2022.
ISSN: ISSN 0022-2623
PubMed: 35878399
DOI: 10.1021/ACS.JMEDCHEM.1C02109
Page generated: Tue Apr 4 21:43:23 2023

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