Atomistry » Bromine » PDB 2qc6-2vo5 » 2v2q
Atomistry »
  Bromine »
    PDB 2qc6-2vo5 »
      2v2q »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy