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Chlorine in PDB 2c1b: Structure of Camp-Dependent Protein Kinase Complexed with (4R,2S)-5'- (4-(4-Chlorobenzyloxy)Pyrrolidin-2-Ylmethanesulfonyl)Isoquinoline

Enzymatic activity of Structure of Camp-Dependent Protein Kinase Complexed with (4R,2S)-5'- (4-(4-Chlorobenzyloxy)Pyrrolidin-2-Ylmethanesulfonyl)Isoquinoline

All present enzymatic activity of Structure of Camp-Dependent Protein Kinase Complexed with (4R,2S)-5'- (4-(4-Chlorobenzyloxy)Pyrrolidin-2-Ylmethanesulfonyl)Isoquinoline:
2.7.1.37;

Protein crystallography data

The structure of Structure of Camp-Dependent Protein Kinase Complexed with (4R,2S)-5'- (4-(4-Chlorobenzyloxy)Pyrrolidin-2-Ylmethanesulfonyl)Isoquinoline, PDB code: 2c1b was solved by I.Collins, J.Caldwell, T.Fonseca, A.Donald, V.Bavetsias, L.J.Hunter, M.D.Garrett, M.G.Rowlands, G.W.Aherne, T.G.Davies, V.Berdini, S.J.Woodhead, L.C.A.Seavers, P.G.Wyatt, P.Workman, E.Mcdonald, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.02 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.310, 75.160, 80.052, 90.00, 90.00, 90.00
R / Rfree (%) 16 / 21.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Camp-Dependent Protein Kinase Complexed with (4R,2S)-5'- (4-(4-Chlorobenzyloxy)Pyrrolidin-2-Ylmethanesulfonyl)Isoquinoline (pdb code 2c1b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Camp-Dependent Protein Kinase Complexed with (4R,2S)-5'- (4-(4-Chlorobenzyloxy)Pyrrolidin-2-Ylmethanesulfonyl)Isoquinoline, PDB code: 2c1b:

Chlorine binding site 1 out of 1 in 2c1b

Go back to Chlorine Binding Sites List in 2c1b
Chlorine binding site 1 out of 1 in the Structure of Camp-Dependent Protein Kinase Complexed with (4R,2S)-5'- (4-(4-Chlorobenzyloxy)Pyrrolidin-2-Ylmethanesulfonyl)Isoquinoline


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Camp-Dependent Protein Kinase Complexed with (4R,2S)-5'- (4-(4-Chlorobenzyloxy)Pyrrolidin-2-Ylmethanesulfonyl)Isoquinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1351

b:14.5
occ:1.00
 CL1 A:CQP1351 0.0 14.5 1.0
C2 A:CQP1351 1.7 13.2 1.0
C3 A:CQP1351 2.7 15.5 1.0
C30 A:CQP1351 2.7 14.0 1.0
N A:ARG56 3.4 12.7 1.0
C A:GLY55 3.5 16.2 1.0
C A:ARG56 3.6 12.2 1.0
CA A:ARG56 3.6 13.1 1.0
O A:ARG56 3.7 11.9 1.0
CE A:LYS72 3.8 18.0 1.0
CG A:LYS72 3.8 14.1 1.0
CG2 A:VAL57 3.8 9.8 1.0
O A:GLY55 3.8 15.2 1.0
CD2 A:LEU74 3.9 10.7 1.0
C4 A:CQP1351 3.9 16.4 1.0
C29 A:CQP1351 4.0 13.0 1.0
CA A:GLY55 4.1 17.2 1.0
N A:VAL57 4.2 8.8 1.0
CD A:LYS72 4.2 12.2 1.0
O A:HOH2104 4.3 16.4 1.0
O A:HOH2251 4.3 14.1 1.0
C5 A:CQP1351 4.5 15.0 1.0
N A:GLY52 4.5 16.0 1.0
N A:GLY55 4.6 14.9 1.0
O A:ILE73 4.7 11.2 1.0
NZ A:LYS72 4.7 13.4 1.0
O A:HOH2127 4.7 16.0 1.0
CA A:GLY52 4.8 16.8 1.0
CB A:LYS72 4.9 12.5 1.0
CB A:VAL57 5.0 11.7 1.0
CA A:VAL57 5.0 12.2 1.0

Reference:

I.Collins, J.Caldwell, T.Fonseca, A.Donald, V.Bavetsias, L.J.Hunter, M.D.Garrett, M.G.Rowlands, G.W.Aherne, T.G.Davies, V.Berdini, S.J.Woodhead, D.Davis, L.C.Seavers, P.G.Wyatt, P.Workman, E.Mcdonald. Structure-Based Design of Isoquinoline-5-Sulfonamide Inhibitors of Protein Kinase B. Bioorg. Med. Chem. V. 14 1255 2006.
ISSN: ISSN 0968-0896
PubMed: 16249095
DOI: 10.1016/J.BMC.2005.09.055
Page generated: Sat Jul 20 06:04:23 2024

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