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Chlorine in PDB 1s64: Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion

Enzymatic activity of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion

All present enzymatic activity of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion:
2.5.1.58; 2.5.1.59;

Protein crystallography data

The structure of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion, PDB code: 1s64 was solved by T.S.Reid, S.B.Long, L.S.Beese, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 271.153, 268.681, 184.622, 90.00, 131.55, 90.00
R / Rfree (%) 19.2 / 21.3

Other elements in 1s64:

The structure of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion also contains other interesting chemical elements:

Zinc (Zn) 6 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Chlorine atom in the Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion (pdb code 1s64). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 15 binding sites of Chlorine where determined in the Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion, PDB code: 1s64:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 15 in 1s64

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Chlorine binding site 1 out of 15 in the Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl380

b:39.4
occ:1.00
 CL31 B:778380 0.0 39.4 1.0
C26 B:778380 1.7 41.0 1.0
C20 B:778380 2.7 42.4 1.0
C30 B:778380 2.7 43.5 1.0
CB B:ALA123 3.6 43.7 1.0
SG B:CYS177 3.7 49.7 1.0
CE2 B:PHE174 3.8 43.6 1.0
C14 B:778380 4.1 45.8 1.0
C27 B:778380 4.1 43.7 1.0
O B:HOH455 4.1 55.9 1.0
CD2 B:PHE174 4.1 45.6 1.0
CB B:ARG173 4.4 44.5 1.0
N4 B:MES381 4.5 70.9 1.0
C21 B:778380 4.6 44.4 1.0
CA B:ALA123 4.7 45.1 1.0
O B:ARG173 4.7 46.7 1.0
O1S B:MES381 4.8 81.5 1.0
C8 B:MES381 4.8 76.9 1.0
NH1 B:ARG173 4.9 47.5 1.0
C7 B:MES381 4.9 72.5 1.0
CZ B:PHE174 4.9 42.6 1.0
C B:ARG173 4.9 45.6 1.0

Chlorine binding site 2 out of 15 in 1s64

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Chlorine binding site 2 out of 15 in the Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl378

b:61.6
occ:1.00
 NH2 C:ARG287 3.1 77.0 1.0
NH2 C:ARG291 3.3 62.8 1.0
OH C:TYR292 3.4 62.8 1.0
NE C:ARG253 3.8 72.2 1.0
CZ C:ARG287 4.0 76.3 1.0
NE C:ARG287 4.0 75.0 1.0
NH1 C:ARG291 4.0 62.9 1.0
NH2 C:ARG253 4.1 73.8 1.0
CZ C:ARG291 4.2 62.4 1.0
CZ C:ARG253 4.4 74.4 1.0
CZ C:TYR292 4.5 61.8 1.0
CG2 I:VAL64 4.5 58.4 1.0
CG C:ARG253 4.6 67.7 1.0
CE1 C:TYR292 4.7 62.4 1.0
CD2 C:LEU256 4.8 60.6 1.0
CD C:ARG253 4.8 70.3 1.0

Chlorine binding site 3 out of 15 in 1s64

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Chlorine binding site 3 out of 15 in the Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl379

b:52.2
occ:1.00
 N D:PHE286 3.1 38.5 1.0
N D:GLN287 3.2 41.4 1.0
C D:LYS284 3.5 43.5 1.0
N D:ILE285 3.6 39.8 1.0
CG D:GLN287 3.7 48.2 1.0
CB D:PHE286 3.7 35.3 1.0
O D:HOH411 3.7 55.6 1.0
CA D:PHE286 3.8 37.9 1.0
O D:LYS284 3.8 43.2 1.0
CB D:GLN287 3.8 43.1 1.0
CA D:LYS284 3.8 45.6 1.0
C D:ILE285 3.9 38.3 1.0
C D:PHE286 3.9 39.8 1.0
CA D:ILE285 4.1 37.4 1.0
NE2 D:GLN287 4.1 50.9 1.0
CA D:GLN287 4.1 43.1 1.0
CD D:LYS281 4.2 46.1 1.0
CD D:GLN287 4.2 50.8 1.0
CA D:LYS281 4.3 41.9 1.0
O D:LYS281 4.4 43.1 1.0
O D:LEU280 4.5 40.6 1.0
N D:LYS284 4.7 46.9 1.0
NZ D:LYS281 4.8 52.1 1.0
C D:LYS281 4.9 42.0 1.0
CB D:LYS284 4.9 46.4 1.0
CE D:LYS281 4.9 52.1 1.0
O D:ILE285 4.9 37.9 1.0
CG D:PHE286 4.9 33.2 1.0

Chlorine binding site 4 out of 15 in 1s64

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Chlorine binding site 4 out of 15 in the Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl381

b:35.0
occ:1.00
 CL31 D:778381 0.0 35.0 1.0
C26 D:778381 1.7 39.8 1.0
C20 D:778381 2.7 41.3 1.0
C30 D:778381 2.7 41.8 1.0
CB D:ALA123 3.6 40.5 1.0
CE2 D:PHE174 3.7 40.4 1.0
SG D:CYS177 3.8 46.0 1.0
O D:HOH503 3.9 57.8 1.0
C14 D:778381 4.0 43.4 1.0
C27 D:778381 4.1 39.0 1.0
CD2 D:PHE174 4.1 42.4 1.0
CB D:ARG173 4.4 37.9 1.0
N4 D:MES382 4.5 71.8 1.0
C21 D:778381 4.6 40.6 1.0
O D:ARG173 4.6 39.5 1.0
CA D:ALA123 4.7 42.9 1.0
O1S D:MES382 4.7 78.9 1.0
C8 D:MES382 4.8 75.2 1.0
NH1 D:ARG173 4.8 42.5 1.0
C7 D:MES382 4.9 72.5 1.0
C D:ARG173 4.9 39.4 1.0
CZ D:PHE174 4.9 40.8 1.0
CD D:ARG173 5.0 41.6 1.0

Chlorine binding site 5 out of 15 in 1s64

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Chlorine binding site 5 out of 15 in the Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl379

b:53.1
occ:1.00
 N F:PHE286 3.4 44.2 1.0
N F:GLN287 3.5 45.1 1.0
C F:LYS284 3.5 44.1 1.0
N F:ILE285 3.7 42.8 1.0
CA F:LYS284 3.8 44.5 1.0
CG F:GLN287 3.8 46.4 1.0
O F:LYS284 3.8 45.1 1.0
CD F:LYS281 3.9 53.7 1.0
CB F:GLN287 3.9 45.0 1.0
NE2 F:GLN287 3.9 46.6 1.0
CB F:PHE286 4.0 43.1 1.0
CA F:PHE286 4.1 43.5 1.0
C F:ILE285 4.2 43.7 1.0
C F:PHE286 4.2 44.4 1.0
CA F:ILE285 4.3 42.2 1.0
CA F:GLN287 4.3 45.3 1.0
CD F:GLN287 4.3 49.0 1.0
O F:LYS281 4.4 46.2 1.0
CA F:LYS281 4.4 45.0 1.0
O F:LEU280 4.6 45.0 1.0
CE F:LYS281 4.7 56.7 1.0
N F:LYS284 4.7 46.0 1.0
CB F:LYS284 4.8 44.1 1.0
C F:LYS281 4.9 44.5 1.0
CG F:LYS281 4.9 49.1 1.0

Chlorine binding site 6 out of 15 in 1s64

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Chlorine binding site 6 out of 15 in the Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl381

b:36.2
occ:1.00
 CL31 F:778381 0.0 36.2 1.0
C26 F:778381 1.7 38.7 1.0
C20 F:778381 2.7 40.5 1.0
C30 F:778381 2.8 41.0 1.0
CB F:ALA123 3.6 38.8 1.0
SG F:CYS177 3.7 46.4 1.0
CE2 F:PHE174 3.8 43.5 1.0
O F:HOH494 3.9 64.7 1.0
C14 F:778381 4.0 43.6 1.0
C27 F:778381 4.1 39.0 1.0
CD2 F:PHE174 4.1 43.8 1.0
N4 F:MES382 4.4 73.8 1.0
CB F:ARG173 4.5 42.0 1.0
C21 F:778381 4.6 44.2 1.0
CA F:ALA123 4.6 40.6 1.0
O F:ARG173 4.6 42.5 1.0
C8 F:MES382 4.8 80.3 1.0
O1S F:MES382 4.8 85.2 1.0
C7 F:MES382 4.8 75.5 1.0
NH1 F:ARG173 4.8 46.8 1.0
CZ F:PHE174 4.9 43.9 1.0
C F:ARG173 4.9 42.8 1.0
CD F:ARG173 5.0 44.1 1.0

Chlorine binding site 7 out of 15 in 1s64

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Chlorine binding site 7 out of 15 in the Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl378

b:61.7
occ:1.00
 O G:HOH385 2.3 53.8 1.0
NH2 G:ARG287 3.2 76.2 1.0
OH G:TYR292 3.4 52.9 1.0
NE G:ARG253 3.7 62.7 1.0
NH2 G:ARG291 4.0 53.7 1.0
NE G:ARG287 4.0 71.5 1.0
CG G:ARG253 4.0 58.3 1.0
CZ G:ARG287 4.0 74.1 1.0
CD2 G:LEU256 4.2 49.2 1.0
O G:HOH457 4.4 70.5 1.0
CD G:ARG253 4.4 60.5 1.0
NH1 G:ARG291 4.4 54.9 1.0
CZ G:TYR292 4.4 53.6 1.0
NH2 G:ARG253 4.5 62.4 1.0
CE1 G:TYR292 4.6 54.1 1.0
CZ G:ARG253 4.6 62.8 1.0
CZ G:ARG291 4.7 54.0 1.0
O G:HOH420 4.9 66.0 1.0

Chlorine binding site 8 out of 15 in 1s64

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Chlorine binding site 8 out of 15 in the Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl379

b:68.7
occ:1.00
 N H:PHE286 3.2 55.7 1.0
N H:GLN287 3.2 56.7 1.0
C H:LYS284 3.5 57.6 1.0
N H:ILE285 3.6 55.5 1.0
CB H:PHE286 3.7 56.8 1.0
CG H:GLN287 3.8 61.0 1.0
O H:LYS284 3.8 59.3 1.0
CA H:PHE286 3.8 56.7 1.0
CA H:LYS284 3.8 58.2 1.0
CB H:GLN287 3.8 58.3 1.0
C H:ILE285 4.0 54.5 1.0
NE2 H:GLN287 4.0 61.6 1.0
C H:PHE286 4.0 56.2 1.0
CA H:GLN287 4.1 57.7 1.0
CA H:ILE285 4.1 54.5 1.0
CD H:LYS281 4.3 65.6 1.0
CA H:LYS281 4.3 57.1 1.0
CD H:GLN287 4.3 61.5 1.0
O H:LYS281 4.4 58.4 1.0
O H:LEU280 4.5 56.9 1.0
N H:LYS284 4.7 59.7 1.0
C H:LYS281 4.8 57.2 1.0
CB H:LYS284 4.8 57.0 1.0
CG H:PHE286 4.9 57.2 1.0
O H:ILE285 5.0 53.2 1.0
CE H:LYS281 5.0 69.4 1.0

Chlorine binding site 9 out of 15 in 1s64

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Chlorine binding site 9 out of 15 in the Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl381

b:42.8
occ:1.00
 CL31 H:778381 0.0 42.8 1.0
C26 H:778381 1.7 44.5 1.0
C20 H:778381 2.7 44.8 1.0
C30 H:778381 2.7 46.2 1.0
CB H:ALA123 3.6 58.9 1.0
CE2 H:PHE174 3.8 52.3 1.0
SG H:CYS177 3.8 57.2 1.0
C14 H:778381 4.1 47.2 1.0
C27 H:778381 4.1 44.2 1.0
CD2 H:PHE174 4.2 53.0 1.0
O H:HOH447 4.2 64.4 1.0
N4 H:MES382 4.4 76.0 1.0
CB H:ARG173 4.4 51.6 1.0
C21 H:778381 4.6 46.2 1.0
O H:ARG173 4.6 52.6 1.0
CA H:ALA123 4.7 60.5 1.0
C8 H:MES382 4.8 80.2 1.0
C7 H:MES382 4.8 75.9 1.0
O1S H:MES382 4.9 84.6 1.0
NH1 H:ARG173 4.9 54.8 1.0
C H:ARG173 4.9 52.2 1.0
CZ H:PHE174 5.0 51.4 1.0
CD H:ARG173 5.0 52.9 1.0

Chlorine binding site 10 out of 15 in 1s64

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Chlorine binding site 10 out of 15 in the Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Rat Protein Geranylgeranyltransferase Type-I Complexed with L-778,123 and A Sulfate Anion within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Cl378

b:75.1
occ:1.00
 O I:HOH512 2.6 58.7 1.0
OH I:TYR292 3.2 59.8 1.0
NH2 I:ARG291 3.5 63.4 1.0
NH1 I:ARG291 3.7 64.5 1.0
NH2 I:ARG287 3.7 78.4 1.0
NE I:ARG253 3.9 74.5 1.0
CZ I:ARG291 4.0 63.3 1.0
NH2 I:ARG253 4.2 74.9 1.0
CZ I:TYR292 4.3 59.8 1.0
NE I:ARG287 4.4 76.5 1.0
CZ I:ARG253 4.5 75.1 1.0
CZ I:ARG287 4.6 78.7 1.0
CE1 I:TYR292 4.6 59.4 1.0
CG I:ARG253 4.6 66.0 1.0
CD I:ARG253 4.8 70.5 1.0
CD2 I:LEU256 5.0 49.4 1.0

Reference:

T.S.Reid, S.B.Long, L.S.Beese. Crystallographic Analysis Reveals That Anticancer Clinical Candidate L-778,123 Inhibits Protein Farnesyltransferase and Geranylgeranyltransferase-I By Different Binding Modes. Biochemistry V. 43 9000 2004.
ISSN: ISSN 0006-2960
PubMed: 15248757
DOI: 10.1021/BI049280B
Page generated: Sat Jul 20 02:04:32 2024

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