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Bromine in PDB 2v2q: Ispe in Complex with Ligand

Enzymatic activity of Ispe in Complex with Ligand

All present enzymatic activity of Ispe in Complex with Ligand:
2.7.1.148;

Protein crystallography data

The structure of Ispe in Complex with Ligand, PDB code: 2v2q was solved by M.S.Alphey, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 96.67 / 2.3
Space group P 21 3
Cell size a, b, c (Å), α, β, γ (°) 137.038, 137.038, 137.038, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 23.4

Bromine Binding Sites:

The binding sites of Bromine atom in the Ispe in Complex with Ligand (pdb code 2v2q). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 7 binding sites of Bromine where determined in the Ispe in Complex with Ligand, PDB code: 2v2q:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7;

Bromine binding site 1 out of 7 in 2v2q

Go back to Bromine Binding Sites List in 2v2q
Bromine binding site 1 out of 7 in the Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1269

b:34.0
occ:0.50
 OE2 A:GLU180 1.8 33.9 0.5
CD A:GLU180 3.1 33.9 0.5
O A:HOH2112 3.3 49.6 1.0
NH2 A:ARG19 3.4 49.1 1.0
NE A:ARG19 3.4 44.2 1.0
N A:GLU180 3.6 34.8 1.0
CA A:ARG179 3.7 36.6 1.0
O A:LEU178 3.8 37.0 1.0
C A:ARG179 3.8 35.5 1.0
CZ A:ARG19 3.8 47.6 1.0
OE1 A:GLU180 3.9 33.6 0.5
CG A:GLU180 4.0 34.2 0.5
CZ A:PHE183 4.1 32.7 1.0
CG A:GLU180 4.2 33.7 0.5
CE2 A:PHE183 4.3 32.8 1.0
CA A:GLU180 4.4 34.2 0.5
CA A:GLU180 4.4 34.4 0.5
C A:LEU178 4.4 36.8 1.0
N A:ARG179 4.5 36.7 1.0
O A:ARG179 4.5 35.1 1.0
CD A:ARG19 4.6 41.1 1.0
CB A:GLU180 4.8 34.3 0.5
CB A:GLU180 4.8 34.4 0.5
CB A:ARG179 4.8 36.5 1.0

Bromine binding site 2 out of 7 in 2v2q

Go back to Bromine Binding Sites List in 2v2q
Bromine binding site 2 out of 7 in the Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1270

b:30.2
occ:0.75
 N A:GLU218 3.6 26.9 1.0
CD A:PRO217 3.6 27.7 1.0
N A:PRO217 3.7 27.7 1.0
CB A:GLU218 3.7 26.8 1.0
C A:TYR216 3.8 27.9 1.0
CA A:TYR216 3.8 28.3 1.0
CG2 A:VAL167 3.8 35.5 1.0
CB A:TYR216 3.9 28.3 1.0
CB A:VAL167 4.1 35.4 1.0
CA A:GLU218 4.3 26.7 1.0
O A:TYR216 4.4 28.0 1.0
CG1 A:VAL167 4.4 35.4 1.0
CA A:PRO217 4.5 27.3 1.0
C A:PRO217 4.5 27.2 1.0
CD1 A:TYR216 4.6 27.9 1.0
OE1 A:GLU218 4.7 32.2 1.0
CG A:PRO217 4.7 27.2 1.0
CG A:TYR216 4.7 28.6 1.0
CB A:PRO217 4.7 27.3 1.0

Bromine binding site 3 out of 7 in 2v2q

Go back to Bromine Binding Sites List in 2v2q
Bromine binding site 3 out of 7 in the Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1271

b:30.3
occ:1.00
 O A:HOH2135 3.1 29.4 1.0
O A:HOH2160 3.2 19.2 1.0
N A:VAL235 3.4 23.8 1.0
O A:HOH2161 3.5 20.2 1.0
CB A:ASN206 3.7 23.5 1.0
N A:ASN206 3.7 23.1 1.0
CA A:PHE234 3.7 22.9 1.0
C A:GLU205 3.8 22.9 1.0
CA A:GLU205 3.8 22.9 1.0
CB A:PHE234 3.8 22.5 1.0
CD1 A:PHE234 3.9 21.2 1.0
CG2 A:ILE204 4.0 23.1 1.0
C A:PHE234 4.1 23.3 1.0
O A:VAL235 4.2 24.2 1.0
O A:HOH2136 4.2 23.6 1.0
CA A:ASN206 4.3 23.6 1.0
N A:GLU205 4.3 23.3 1.0
CG A:PHE234 4.4 21.8 1.0
O A:HOH2133 4.4 27.2 1.0
CA A:VAL235 4.4 24.0 1.0
O A:GLU205 4.4 22.5 1.0
O A:ILE204 4.6 23.9 1.0
C A:ILE204 4.6 23.6 1.0
CB A:VAL235 4.6 24.0 1.0
C A:VAL235 4.8 24.2 1.0
O A:ASN206 4.8 23.8 1.0
O A:PRO233 4.9 22.1 1.0
CG A:ASN206 4.9 24.2 1.0
CG2 A:VAL235 5.0 22.6 1.0
O A:HOH2138 5.0 26.4 1.0

Bromine binding site 4 out of 7 in 2v2q

Go back to Bromine Binding Sites List in 2v2q
Bromine binding site 4 out of 7 in the Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1272

b:59.1
occ:0.50
 ND2 A:ASN220 3.6 27.6 1.0
NE A:ARG224 3.7 29.4 1.0
NH2 A:ARG224 3.8 30.7 1.0
CZ A:ARG224 4.2 30.0 1.0
O A:HOH2153 4.3 52.5 1.0
CG A:ASN220 4.6 26.4 1.0
CD A:ARG224 4.8 26.5 1.0
CG A:ARG224 4.8 24.2 1.0
OD1 A:ASN220 4.8 27.8 1.0

Bromine binding site 5 out of 7 in 2v2q

Go back to Bromine Binding Sites List in 2v2q
Bromine binding site 5 out of 7 in the Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1269

b:34.5
occ:0.50
 NH2 B:ARG43 3.3 44.1 1.0
NE B:ARG43 3.5 44.9 1.0
CG B:MET1 3.8 51.3 1.0
CB B:MET1 3.8 51.7 1.0
CZ B:ARG43 3.9 45.1 1.0
CE B:MET1 4.0 49.8 1.0
CD B:ARG43 4.7 44.6 1.0
SD B:MET1 4.7 49.5 1.0

Bromine binding site 6 out of 7 in 2v2q

Go back to Bromine Binding Sites List in 2v2q
Bromine binding site 6 out of 7 in the Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1270

b:49.5
occ:1.00
 N B:GLU218 3.4 38.1 1.0
O B:HOH2130 3.5 44.2 1.0
CB B:GLU218 3.7 38.1 1.0
N B:PRO217 3.7 38.8 1.0
CD B:PRO217 3.7 38.9 1.0
C B:TYR216 3.8 38.9 1.0
CA B:TYR216 3.8 38.9 1.0
CB B:TYR216 3.9 39.0 1.0
CG2 B:VAL167 3.9 37.7 1.0
CB B:VAL167 4.0 37.9 1.0
CA B:GLU218 4.2 38.0 1.0
CG1 B:VAL167 4.2 38.1 1.0
O B:TYR216 4.4 39.0 1.0
C B:PRO217 4.4 38.4 1.0
CA B:PRO217 4.4 38.7 1.0
O B:HOH2131 4.5 53.5 1.0
CB B:PRO217 4.6 39.0 1.0
OE1 B:GLU218 4.6 40.2 1.0
CD1 B:TYR216 4.6 39.0 1.0
CG B:PRO217 4.7 39.0 1.0
CG B:TYR216 4.8 38.8 1.0

Bromine binding site 7 out of 7 in 2v2q

Go back to Bromine Binding Sites List in 2v2q
Bromine binding site 7 out of 7 in the Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1271

b:30.2
occ:1.00
 O B:HOH2123 3.1 29.9 1.0
N B:VAL235 3.3 24.5 1.0
O B:HOH2140 3.3 28.6 1.0
N B:ASN206 3.5 23.4 1.0
CA B:PHE234 3.7 25.0 1.0
CA B:GLU205 3.7 23.2 1.0
CB B:ASN206 3.7 24.0 1.0
C B:GLU205 3.8 23.3 1.0
O B:HOH2141 3.8 20.2 1.0
CB B:PHE234 3.9 24.4 1.0
CD1 B:PHE234 3.9 24.1 1.0
C B:PHE234 4.0 24.7 1.0
CG2 B:ILE204 4.1 22.8 1.0
O B:VAL235 4.2 23.8 1.0
O B:HOH2121 4.2 31.5 1.0
O B:HOH2127 4.2 28.0 1.0
CA B:ASN206 4.2 24.0 1.0
N B:GLU205 4.3 23.2 1.0
CA B:VAL235 4.4 23.9 1.0
CG B:PHE234 4.4 24.2 1.0
O B:ILE204 4.4 23.8 1.0
C B:ILE204 4.5 23.8 1.0
O B:GLU205 4.5 23.1 1.0
CB B:VAL235 4.6 24.0 1.0
O B:ASN206 4.6 24.7 1.0
C B:VAL235 4.8 24.3 1.0
CG2 B:VAL235 4.8 23.1 1.0
O B:HOH2125 4.8 27.7 1.0
O B:PRO233 4.9 27.1 1.0
O B:HOH2043 4.9 31.9 1.0
C B:ASN206 4.9 24.4 1.0
N B:PHE234 5.0 26.1 1.0
CB B:GLU205 5.0 23.3 1.0

Reference:

C.M.Crane, A.K.Hirsch, M.S.Alphey, T.Sgraja, S.Lauw, V.Illarionova, F.Rohdich, W.Eisenreich, W.N.Hunter, A.Bacher, F.Diederich. Synthesis and Characterization of Cytidine Derivatives That Inhibit the Kinase Ispe of the Non-Mevalonate Pathway For Isoprenoid Biosynthesis. Chemmedchem V. 3 91 2008.
ISSN: ISSN 1860-7179
PubMed: 18033714
DOI: 10.1002/CMDC.200700208
Page generated: Wed Jul 10 18:34:30 2024

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