Atomistry » Bromine » PDB 2qc6-2vo5 » 2v2v
Atomistry »
  Bromine »
    PDB 2qc6-2vo5 »
      2v2v »

Bromine in PDB 2v2v: 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: 2v2v 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) 90.00 / 2.4
Space group P 21 3
Cell size a, b, c (Å), α, β, γ (°) 137.256, 137.256, 137.256, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 27.2

Bromine Binding Sites:

The binding sites of Bromine atom in the Ispe in Complex with Ligand (pdb code 2v2v). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Ispe in Complex with Ligand, PDB code: 2v2v:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 2v2v

Go back to Bromine Binding Sites List in 2v2v
Bromine binding site 1 out of 8 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:Br1272

b:33.4
occ:0.75
 N A:GLU218 3.6 30.2 1.0
C A:TYR216 3.7 30.9 1.0
CA A:TYR216 3.7 31.5 1.0
N A:PRO217 3.7 30.6 1.0
CD A:PRO217 3.8 30.8 1.0
CB A:GLU218 3.8 30.3 1.0
CG2 A:VAL167 3.8 40.4 1.0
CB A:TYR216 3.9 31.5 1.0
CB A:VAL167 4.3 39.8 1.0
O A:TYR216 4.3 30.9 1.0
CA A:GLU218 4.3 30.0 1.0
CG1 A:VAL167 4.5 39.6 1.0
CD1 A:TYR216 4.5 32.1 1.0
CA A:PRO217 4.5 30.3 1.0
C A:PRO217 4.6 30.2 1.0
OE1 A:GLU218 4.7 38.1 1.0
CG A:TYR216 4.7 32.1 1.0
CB A:PRO217 4.8 30.1 1.0
CG A:PRO217 4.8 30.0 1.0

Bromine binding site 2 out of 8 in 2v2v

Go back to Bromine Binding Sites List in 2v2v
Bromine binding site 2 out of 8 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:Br1273

b:39.5
occ:1.00
 O A:HOH2091 2.8 25.0 1.0
O A:HOH2104 3.3 23.5 1.0
N A:VAL235 3.4 28.2 1.0
O A:HOH2010 3.4 22.9 1.0
CA A:PHE234 3.6 27.0 1.0
CB A:ASN206 3.7 27.5 1.0
CB A:PHE234 3.7 27.1 1.0
N A:ASN206 3.8 27.1 1.0
CD1 A:PHE234 3.9 25.5 1.0
C A:GLU205 3.9 26.5 1.0
CA A:GLU205 4.0 26.3 1.0
C A:PHE234 4.0 27.6 1.0
O A:HOH2092 4.0 20.9 1.0
O A:VAL235 4.0 29.2 1.0
CG2 A:ILE204 4.0 24.8 1.0
CG A:PHE234 4.3 26.0 1.0
CA A:ASN206 4.3 27.9 1.0
CA A:VAL235 4.4 28.3 1.0
O A:HOH2089 4.4 31.8 1.0
N A:GLU205 4.4 26.2 1.0
O A:ILE204 4.5 25.9 1.0
O A:GLU205 4.6 25.9 1.0
C A:ILE204 4.6 25.8 1.0
CB A:VAL235 4.6 28.1 1.0
C A:VAL235 4.7 28.9 1.0
O A:ASN206 4.8 28.6 1.0
CG A:ASN206 4.8 27.5 1.0
O A:PRO233 4.8 26.4 1.0
N A:PHE234 4.9 26.8 1.0

Bromine binding site 3 out of 8 in 2v2v

Go back to Bromine Binding Sites List in 2v2v
Bromine binding site 3 out of 8 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:Br1274

b:46.2
occ:0.75
 NH2 A:ARG19 3.2 50.5 1.0
OE2 A:GLU180 3.3 40.6 0.5
NE A:ARG19 3.4 47.2 1.0
N A:GLU180 3.5 41.9 1.0
CG A:GLU180 3.7 41.6 0.5
C A:ARG179 3.7 42.5 1.0
CA A:ARG179 3.7 43.2 1.0
CZ A:ARG19 3.8 49.5 1.0
O A:LEU178 3.8 44.2 1.0
CG A:GLU180 3.8 41.2 0.5
CD A:GLU180 3.9 41.7 0.5
CZ A:PHE183 4.1 38.5 1.0
CA A:GLU180 4.2 41.6 0.5
CA A:GLU180 4.2 41.5 0.5
CE2 A:PHE183 4.3 38.0 1.0
C A:LEU178 4.4 43.7 1.0
O A:ARG179 4.4 42.3 1.0
CB A:GLU180 4.5 41.7 0.5
N A:ARG179 4.5 43.4 1.0
CD A:ARG19 4.6 43.4 1.0
CB A:GLU180 4.6 41.5 0.5
CB A:ARG179 4.9 43.0 1.0

Bromine binding site 4 out of 8 in 2v2v

Go back to Bromine Binding Sites List in 2v2v
Bromine binding site 4 out of 8 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:Br1275

b:36.8
occ:0.50
 CB A:TYR41 3.7 31.4 1.0
SD A:MET1 3.7 47.9 1.0
O A:HOH2043 3.7 44.5 1.0
CB A:PHE82 3.8 33.9 1.0
CE A:MET1 4.3 44.9 1.0
CG A:TYR41 4.3 29.9 1.0
CG A:PHE82 4.4 33.1 1.0
NH2 A:ARG43 4.8 47.5 1.0
CD2 A:TYR41 4.8 28.7 1.0
CD2 A:PHE82 4.9 32.3 1.0
O A:TYR41 5.0 33.9 1.0
CA A:TYR41 5.0 32.5 1.0
CD1 A:TYR41 5.0 28.2 1.0

Bromine binding site 5 out of 8 in 2v2v

Go back to Bromine Binding Sites List in 2v2v
Bromine binding site 5 out of 8 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
A:Br1276

b:53.5
occ:0.50
 ND2 A:ASN220 3.6 30.3 1.0
NE A:ARG224 3.9 32.6 1.0
NH2 A:ARG224 4.1 33.5 1.0
CZ A:ARG224 4.5 32.8 1.0
CG A:ASN220 4.7 29.6 1.0
CG A:ARG224 4.8 28.5 1.0
OD1 A:ASN220 4.9 28.7 1.0
CD A:ARG224 4.9 30.6 1.0

Bromine binding site 6 out of 8 in 2v2v

Go back to Bromine Binding Sites List in 2v2v
Bromine binding site 6 out of 8 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:Br1274

b:44.6
occ:0.75
 N B:GLU218 3.5 41.3 1.0
CD B:PRO217 3.5 42.9 1.0
N B:PRO217 3.6 42.7 1.0
CB B:GLU218 3.7 41.1 1.0
C B:TYR216 3.8 43.1 1.0
CA B:TYR216 3.8 43.1 1.0
CB B:TYR216 3.8 43.4 1.0
CG2 B:VAL167 3.9 42.8 1.0
CB B:VAL167 4.1 43.0 1.0
CA B:GLU218 4.2 41.1 1.0
CG1 B:VAL167 4.3 43.2 1.0
CA B:PRO217 4.4 42.4 1.0
C B:PRO217 4.4 41.9 1.0
O B:TYR216 4.5 43.2 1.0
CB B:PRO217 4.5 42.7 1.0
CG B:PRO217 4.5 42.6 1.0
OE1 B:GLU218 4.5 43.9 1.0
CD1 B:TYR216 4.6 43.8 1.0
CG B:TYR216 4.7 43.9 1.0

Bromine binding site 7 out of 8 in 2v2v

Go back to Bromine Binding Sites List in 2v2v
Bromine binding site 7 out of 8 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:Br1275

b:33.8
occ:1.00
 O B:HOH2103 3.0 28.9 1.0
O B:HOH2116 3.3 33.5 1.0
N B:VAL235 3.4 28.7 1.0
CA B:PHE234 3.6 28.9 1.0
N B:ASN206 3.7 25.7 1.0
CB B:ASN206 3.7 26.1 1.0
CA B:GLU205 3.8 25.6 1.0
CB B:PHE234 3.8 28.2 1.0
O B:HOH2117 3.8 24.0 1.0
C B:GLU205 3.8 25.4 1.0
CD1 B:PHE234 4.0 26.6 1.0
C B:PHE234 4.0 29.0 1.0
CG2 B:ILE204 4.1 24.7 1.0
O B:VAL235 4.2 28.1 1.0
O B:HOH2102 4.2 31.4 1.0
O B:HOH2101 4.2 37.0 1.0
CA B:ASN206 4.3 26.4 1.0
N B:GLU205 4.3 25.4 1.0
CA B:VAL235 4.4 28.2 1.0
CG B:PHE234 4.4 27.5 1.0
O B:ILE204 4.4 25.2 1.0
O B:GLU205 4.5 24.9 1.0
C B:ILE204 4.5 25.6 1.0
CB B:VAL235 4.6 27.9 1.0
O B:ASN206 4.7 27.4 1.0
C B:VAL235 4.8 28.4 1.0
O B:HOH2104 4.8 29.2 1.0
CG2 B:VAL235 4.8 28.0 1.0
O B:PRO233 4.9 31.0 1.0
N B:PHE234 4.9 30.0 1.0
CG B:ASN206 5.0 26.3 1.0

Bromine binding site 8 out of 8 in 2v2v

Go back to Bromine Binding Sites List in 2v2v
Bromine binding site 8 out of 8 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 8 of Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1276

b:39.9
occ:0.50
 NH2 B:ARG43 3.2 51.1 1.0
NE B:ARG43 3.6 51.6 1.0
CG B:MET1 3.9 57.8 1.0
CZ B:ARG43 3.9 52.0 1.0
CB B:MET1 3.9 58.1 1.0
CE B:MET1 4.2 56.8 1.0
CD B:ARG43 4.8 50.7 1.0
SD B:MET1 4.9 58.0 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: Mon Jul 7 04:40:47 2025

Last articles

I in 1THA
I in 1TUK
I in 1TF9
I in 1TB4
I in 1T6H
I in 1T6C
I in 1SD5
I in 1T4E
I in 1SO2
I in 1SRS
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy