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Chlorine in PDB 1i48: Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo

Enzymatic activity of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo

All present enzymatic activity of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo:
4.2.99.9;

Protein crystallography data

The structure of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo, PDB code: 1i48 was solved by C.Steegborn, B.Laber, A.Messerschmidt, R.Huber, T.Clausen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 3.25
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 312.400, 165.600, 162.200, 90.00, 89.80, 90.00
R / Rfree (%) 22.6 / 25.7

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo (pdb code 1i48). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo, PDB code: 1i48:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 1i48

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Chlorine binding site 1 out of 12 in the Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl600

b:10.8
occ:1.00
 CL5 A:CCO600 0.0 10.8 1.0
C5 A:CCO600 1.8 21.4 1.0
C6 A:CCO600 2.7 23.2 1.0
C4 A:CCO600 2.8 32.2 1.0
N A:SER425 3.5 19.2 1.0
CB A:SER425 3.7 29.0 1.0
C A:PHE424 3.7 16.4 1.0
CA A:SER425 3.7 23.6 1.0
CB A:ALA361 3.8 16.7 1.0
O A:PHE424 3.9 20.2 1.0
N A:PHE424 3.9 17.0 1.0
CB A:ARG423 4.0 23.9 1.0
C1 A:CCO600 4.1 31.8 1.0
C3 A:CCO600 4.1 35.2 1.0
CB A:PHE389 4.1 11.5 1.0
CA A:PHE424 4.4 11.5 1.0
C A:ARG423 4.4 21.8 1.0
CA A:ALA361 4.4 15.8 1.0
CG A:PHE389 4.4 12.6 1.0
CE1 A:PHE239 4.5 20.1 1.0
C2 A:CCO600 4.6 32.1 1.0
CA A:ARG423 4.6 23.1 1.0
CD2 A:PHE389 4.7 15.6 1.0
OG A:SER425 4.7 35.8 1.0
CD A:ARG423 4.8 31.7 1.0
CG A:ARG423 4.8 28.9 1.0
N A:VAL362 4.8 16.9 1.0
CZ A:PHE239 4.9 21.6 1.0

Chlorine binding site 2 out of 12 in 1i48

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Chlorine binding site 2 out of 12 in the Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:26.0
occ:1.00
 CL5 B:CCO601 0.0 26.0 1.0
C5 B:CCO601 1.8 28.7 1.0
C6 B:CCO601 2.7 28.7 1.0
C4 B:CCO601 2.8 31.4 1.0
CB B:ALA361 3.7 23.2 1.0
N B:SER425 3.9 17.2 1.0
CB B:ARG423 4.0 26.7 1.0
CB B:SER425 4.0 25.9 1.0
C B:PHE424 4.0 14.0 1.0
C3 B:CCO601 4.1 29.1 1.0
C1 B:CCO601 4.1 31.5 1.0
CA B:SER425 4.1 21.8 1.0
N B:PHE424 4.1 9.8 1.0
O B:PHE424 4.1 15.4 1.0
CE1 B:PHE239 4.2 3.0 1.0
CB B:PHE389 4.3 12.5 1.0
CA B:ALA361 4.4 19.7 1.0
CG B:PHE389 4.4 11.4 1.0
C B:ARG423 4.5 14.5 1.0
CZ B:PHE239 4.5 9.3 1.0
C2 B:CCO601 4.6 30.4 1.0
CD2 B:PHE389 4.6 8.2 1.0
CA B:PHE424 4.6 9.7 1.0
CD B:ARG423 4.6 40.3 1.0
CA B:ARG423 4.6 19.9 1.0
CG B:ARG423 4.7 33.4 1.0
N B:VAL362 4.8 16.7 1.0

Chlorine binding site 3 out of 12 in 1i48

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Chlorine binding site 3 out of 12 in the Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl602

b:28.2
occ:1.00
 CL5 C:CCO602 0.0 28.2 1.0
C5 C:CCO602 1.7 38.7 1.0
C6 C:CCO602 2.8 40.4 1.0
C4 C:CCO602 2.8 46.8 1.0
N C:SER425 3.6 20.6 1.0
CB C:SER425 3.7 25.7 1.0
C C:PHE424 3.8 20.0 1.0
CA C:SER425 3.8 22.3 1.0
CB C:ALA361 3.9 25.4 1.0
CB C:ARG423 3.9 27.4 1.0
N C:PHE424 3.9 20.7 1.0
O C:PHE424 4.1 24.6 1.0
C3 C:CCO602 4.1 47.8 1.0
C1 C:CCO602 4.1 46.3 1.0
CB C:PHE389 4.2 14.5 1.0
C C:ARG423 4.3 24.5 1.0
CA C:PHE424 4.4 17.4 1.0
CG C:PHE389 4.5 18.5 1.0
CA C:ALA361 4.5 21.6 1.0
CE1 C:PHE239 4.5 21.7 1.0
CA C:ARG423 4.6 25.9 1.0
C2 C:CCO602 4.6 45.5 1.0
CD2 C:PHE389 4.7 19.9 1.0
CD C:ARG423 4.8 46.4 1.0
CG C:ARG423 4.8 35.3 1.0
OG C:SER425 4.8 30.5 1.0
N C:VAL362 4.8 19.1 1.0
CZ C:PHE239 4.9 22.7 1.0
O C:ARG423 4.9 26.9 1.0

Chlorine binding site 4 out of 12 in 1i48

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Chlorine binding site 4 out of 12 in the Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl603

b:10.7
occ:1.00
 CL5 D:CCO603 0.0 10.7 1.0
C5 D:CCO603 1.8 19.4 1.0
C6 D:CCO603 2.7 19.8 1.0
C4 D:CCO603 2.8 25.4 1.0
N D:SER425 3.5 24.9 1.0
C D:PHE424 3.7 22.8 1.0
CB D:SER425 3.7 32.5 1.0
CA D:SER425 3.8 26.7 1.0
N D:PHE424 3.8 13.6 1.0
CB D:ARG423 3.8 25.0 1.0
O D:PHE424 3.9 24.8 1.0
CB D:ALA361 4.0 21.6 1.0
C1 D:CCO603 4.1 22.4 1.0
C3 D:CCO603 4.1 22.3 1.0
CB D:PHE389 4.1 21.3 1.0
C D:ARG423 4.2 18.4 1.0
CA D:PHE424 4.3 15.8 1.0
CA D:ARG423 4.5 19.7 1.0
CG D:PHE389 4.5 21.4 1.0
CA D:ALA361 4.6 19.1 1.0
C2 D:CCO603 4.6 22.5 1.0
CD D:ARG423 4.7 33.0 1.0
CD2 D:PHE389 4.7 23.4 1.0
CG D:ARG423 4.7 29.1 1.0
CE1 D:PHE239 4.8 17.9 1.0
O D:ARG423 4.8 13.3 1.0
OG D:SER425 4.8 35.9 1.0
N D:VAL362 4.9 19.0 1.0

Chlorine binding site 5 out of 12 in 1i48

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Chlorine binding site 5 out of 12 in the Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl604

b:24.4
occ:1.00
 CL5 E:CCO604 0.0 24.4 1.0
C5 E:CCO604 1.7 33.6 1.0
C4 E:CCO604 2.7 37.6 1.0
C6 E:CCO604 2.8 37.3 1.0
CB E:ALA361 3.6 16.4 1.0
CE1 E:PHE239 3.9 10.4 1.0
CB E:ARG423 4.0 28.9 1.0
C3 E:CCO604 4.1 40.4 1.0
C1 E:CCO604 4.1 42.9 1.0
N E:SER425 4.2 21.6 1.0
C E:PHE424 4.2 24.7 1.0
CZ E:PHE239 4.3 11.4 1.0
N E:PHE424 4.3 25.3 1.0
CB E:PHE389 4.3 17.4 1.0
O E:PHE424 4.3 27.0 1.0
CB E:SER425 4.3 24.5 1.0
CA E:SER425 4.4 22.2 1.0
CG E:PHE389 4.4 16.2 1.0
CA E:ALA361 4.4 12.3 1.0
CD E:ARG423 4.5 43.0 1.0
CD2 E:PHE389 4.6 13.8 1.0
C2 E:CCO604 4.6 39.5 1.0
C E:ARG423 4.6 25.9 1.0
CG E:ARG423 4.6 36.6 1.0
CA E:ARG423 4.7 24.8 1.0
CA E:PHE424 4.8 23.6 1.0
N E:VAL362 4.8 16.3 1.0
CD1 E:PHE389 5.0 13.2 1.0
C E:ALA361 5.0 16.4 1.0

Chlorine binding site 6 out of 12 in 1i48

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Chlorine binding site 6 out of 12 in the Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl605

b:19.1
occ:1.00
 CL5 F:CCO605 0.0 19.1 1.0
C5 F:CCO605 1.8 27.9 1.0
C6 F:CCO605 2.7 28.0 1.0
C4 F:CCO605 2.8 31.4 1.0
N F:SER425 3.7 27.4 1.0
C F:PHE424 3.8 27.5 1.0
CB F:ARG423 3.8 33.5 1.0
CB F:SER425 3.8 33.1 1.0
N F:PHE424 3.9 25.3 1.0
CA F:SER425 3.9 28.7 1.0
C1 F:CCO605 4.1 30.6 1.0
C3 F:CCO605 4.1 32.6 1.0
CB F:ALA361 4.1 16.7 1.0
O F:PHE424 4.1 30.3 1.0
CB F:PHE389 4.2 24.4 1.0
C F:ARG423 4.2 30.8 1.0
CA F:PHE424 4.3 24.2 1.0
CG F:PHE389 4.5 22.6 1.0
CA F:ARG423 4.5 30.3 1.0
C2 F:CCO605 4.6 31.6 1.0
CA F:ALA361 4.6 16.1 1.0
CE1 F:PHE239 4.6 22.0 1.0
CD2 F:PHE389 4.7 26.1 1.0
CD F:ARG423 4.7 47.0 1.0
CG F:ARG423 4.7 38.6 1.0
O F:ARG423 4.9 36.9 1.0
OG F:SER425 4.9 28.5 1.0

Chlorine binding site 7 out of 12 in 1i48

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Chlorine binding site 7 out of 12 in the Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl606

b:33.2
occ:1.00
 CL5 G:CCO606 0.0 33.2 1.0
C5 G:CCO606 1.8 40.3 1.0
C4 G:CCO606 2.7 43.5 1.0
C6 G:CCO606 2.7 43.3 1.0
CB G:ALA361 3.6 28.8 1.0
CB G:ARG423 3.9 32.1 1.0
CE1 G:PHE239 4.1 22.6 1.0
C3 G:CCO606 4.1 45.7 1.0
C1 G:CCO606 4.1 48.5 1.0
N G:SER425 4.2 27.3 1.0
C G:PHE424 4.2 25.3 1.0
N G:PHE424 4.2 20.6 1.0
CB G:SER425 4.3 32.4 1.0
CA G:SER425 4.3 28.7 1.0
O G:PHE424 4.4 27.9 1.0
CB G:PHE389 4.4 9.5 1.0
CA G:ALA361 4.4 26.9 1.0
CZ G:PHE239 4.4 18.3 1.0
CG G:PHE389 4.4 9.6 1.0
CD G:ARG423 4.5 45.5 1.0
CG G:ARG423 4.6 39.4 1.0
C G:ARG423 4.6 25.6 1.0
CD2 G:PHE389 4.6 10.0 1.0
C2 G:CCO606 4.6 45.9 1.0
CA G:ARG423 4.6 28.9 1.0
CA G:PHE424 4.8 20.4 1.0
N G:VAL362 4.8 28.4 1.0
C G:ALA361 5.0 28.1 1.0

Chlorine binding site 8 out of 12 in 1i48

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Chlorine binding site 8 out of 12 in the Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl607

b:15.1
occ:1.00
 CL5 H:CCO607 0.0 15.1 1.0
C5 H:CCO607 1.7 23.6 1.0
C6 H:CCO607 2.7 27.8 1.0
C4 H:CCO607 2.8 34.0 1.0
N H:SER425 3.6 27.8 1.0
CB H:ALA361 3.7 27.9 1.0
C H:PHE424 3.7 28.0 1.0
N H:PHE424 3.9 24.9 1.0
CB H:SER425 3.9 32.0 1.0
CA H:SER425 3.9 28.1 1.0
CB H:ARG423 3.9 30.6 1.0
O H:PHE424 4.0 31.4 1.0
C1 H:CCO607 4.1 38.8 1.0
C3 H:CCO607 4.1 33.8 1.0
C H:ARG423 4.3 28.0 1.0
CA H:ALA361 4.3 23.6 1.0
CA H:PHE424 4.3 23.6 1.0
CB H:PHE389 4.3 26.6 1.0
CE1 H:PHE239 4.5 18.5 1.0
CA H:ARG423 4.5 28.6 1.0
CG H:PHE389 4.6 27.9 1.0
C2 H:CCO607 4.6 37.5 1.0
N H:VAL362 4.6 21.6 1.0
CG H:ARG423 4.7 36.9 1.0
CD H:ARG423 4.8 44.9 1.0
CD2 H:PHE389 4.8 29.4 1.0
C H:ALA361 4.9 23.0 1.0
CZ H:PHE239 4.9 19.7 1.0
OG H:SER425 4.9 40.0 1.0
O H:ARG423 5.0 28.1 1.0

Chlorine binding site 9 out of 12 in 1i48

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Chlorine binding site 9 out of 12 in the Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Cl608

b:23.1
occ:1.00
 CL5 I:CCO608 0.0 23.1 1.0
C5 I:CCO608 1.7 29.6 1.0
C4 I:CCO608 2.7 36.1 1.0
C6 I:CCO608 2.7 34.2 1.0
CB I:ALA361 3.7 17.4 1.0
N I:SER425 3.9 22.7 1.0
C I:PHE424 4.0 23.5 1.0
CB I:SER425 4.0 26.4 1.0
CB I:ARG423 4.0 25.0 1.0
C3 I:CCO608 4.1 40.5 1.0
CA I:SER425 4.1 21.4 1.0
C1 I:CCO608 4.1 41.9 1.0
N I:PHE424 4.1 19.6 1.0
O I:PHE424 4.1 30.6 1.0
CE1 I:PHE239 4.2 15.9 1.0
CB I:PHE389 4.2 18.4 1.0
CG I:PHE389 4.4 18.0 1.0
CA I:ALA361 4.4 14.6 1.0
C I:ARG423 4.5 20.2 1.0
CD I:ARG423 4.5 39.3 1.0
CZ I:PHE239 4.5 13.3 1.0
C2 I:CCO608 4.6 41.2 1.0
CG I:ARG423 4.6 33.8 1.0
CA I:PHE424 4.6 19.8 1.0
CD2 I:PHE389 4.6 17.1 1.0
CA I:ARG423 4.6 21.0 1.0
N I:VAL362 4.8 13.7 1.0
CD1 I:PHE389 4.9 15.9 1.0
C I:ALA361 5.0 16.5 1.0

Chlorine binding site 10 out of 12 in 1i48

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Chlorine binding site 10 out of 12 in the Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Cystathionine Gamma-Synthase in Complex with the Inhibitor Ctcpo within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Cl609

b:48.6
occ:1.00
 CL5 J:CCO609 0.0 48.6 1.0
C5 J:CCO609 1.8 53.7 1.0
C4 J:CCO609 2.7 56.3 1.0
C6 J:CCO609 2.8 55.0 1.0
CB J:ARG423 3.6 37.0 1.0
C3 J:CCO609 4.1 59.9 1.0
C1 J:CCO609 4.1 59.8 1.0
N J:PHE424 4.1 32.8 1.0
CB J:ALA361 4.2 31.5 1.0
C J:PHE424 4.2 35.1 1.0
N J:SER425 4.2 36.7 1.0
CD J:ARG423 4.3 50.4 1.0
C J:ARG423 4.3 34.7 1.0
CB J:SER425 4.4 47.5 1.0
CE1 J:PHE239 4.4 23.4 1.0
O J:PHE424 4.4 36.4 1.0
CG J:ARG423 4.4 42.3 1.0
CB J:PHE389 4.4 24.5 1.0
CA J:ARG423 4.4 35.9 1.0
CA J:SER425 4.5 40.9 1.0
CG J:PHE389 4.6 28.1 1.0
CZ J:PHE239 4.6 20.5 1.0
C2 J:CCO609 4.6 58.8 1.0
CD2 J:PHE389 4.6 30.1 1.0
CA J:PHE424 4.7 33.5 1.0
CA J:ALA361 4.9 28.8 1.0

Reference:

C.Steegborn, B.Laber, A.Messerschmidt, R.Huber, T.Clausen. Crystal Structures of Cystathionine Gamma-Synthase Inhibitor Complexes Rationalize the Increased Affinity of A Novel Inhibitor. J.Mol.Biol. V. 311 789 2001.
ISSN: ISSN 0022-2836
PubMed: 11518531
DOI: 10.1006/JMBI.2001.4880
Page generated: Fri Jul 19 22:39:41 2024

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