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Chlorine in PDB 2vf3: Aquifex Aeolicus Ispe in Complex with Ligand

Enzymatic activity of Aquifex Aeolicus Ispe in Complex with Ligand

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

Protein crystallography data

The structure of Aquifex Aeolicus Ispe in Complex with Ligand, PDB code: 2vf3 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) 97.13 / 2.2
Space group P 21 3
Cell size a, b, c (Å), α, β, γ (°) 137.318, 137.318, 137.318, 90.00, 90.00, 90.00
R / Rfree (%) 22.7 / 27.6

Other elements in 2vf3:

The structure of Aquifex Aeolicus Ispe in Complex with Ligand also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Aquifex Aeolicus Ispe in Complex with Ligand (pdb code 2vf3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Aquifex Aeolicus Ispe in Complex with Ligand, PDB code: 2vf3:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 2vf3

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Chlorine binding site 1 out of 6 in the Aquifex Aeolicus Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aquifex Aeolicus Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1271

b:30.7
occ:1.00
 N A:GLU218 3.6 38.9 1.0
CD A:PRO217 3.7 42.0 1.0
N A:PRO217 3.7 41.8 1.0
CA A:TYR216 3.7 43.5 1.0
C A:TYR216 3.7 42.5 1.0
CB A:GLU218 3.8 37.9 1.0
CB A:TYR216 3.8 44.6 1.0
CG2 A:VAL167 4.1 52.2 1.0
CB A:VAL167 4.2 52.7 1.0
CA A:GLU218 4.3 37.8 1.0
O A:TYR216 4.3 42.6 1.0
CD1 A:TYR216 4.4 47.6 1.0
CG1 A:VAL167 4.4 52.2 1.0
CA A:PRO217 4.5 41.0 1.0
C A:PRO217 4.5 39.9 1.0
CG A:TYR216 4.7 46.4 1.0
CB A:PRO217 4.7 41.4 1.0
CG A:PRO217 4.7 41.6 1.0
OE1 A:GLU218 4.8 46.2 1.0

Chlorine binding site 2 out of 6 in 2vf3

Go back to Chlorine Binding Sites List in 2vf3
Chlorine binding site 2 out of 6 in the Aquifex Aeolicus Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aquifex Aeolicus Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1272

b:20.3
occ:0.25
 OAN A:GVS1269 1.6 52.8 0.8
ND1 A:HIS25 2.2 42.5 1.0
CAM A:GVS1269 2.7 52.8 0.8
CG A:HIS25 3.0 44.7 1.0
N A:HIS25 3.1 50.7 1.0
CB A:HIS25 3.2 46.6 1.0
CA A:TYR24 3.2 56.0 1.0
CE1 A:HIS25 3.3 39.7 1.0
C A:TYR24 3.3 53.6 1.0
CD2 A:TYR175 3.4 51.4 1.0
NAD A:GVS1269 3.4 52.0 0.8
CAU A:GVS1269 3.4 58.9 0.8
OBB A:GVS1269 3.6 62.5 0.8
CAV A:GVS1269 3.7 62.7 0.8
CG A:TYR175 3.7 51.5 1.0
N A:TYR24 3.7 57.5 1.0
NAR A:GVS1269 3.7 53.7 0.8
CA A:HIS25 3.7 47.3 1.0
CE2 A:TYR175 3.8 51.0 1.0
O A:TYR24 4.1 54.0 1.0
CAT A:GVS1269 4.1 54.9 0.8
CB A:TYR175 4.1 52.2 1.0
CD2 A:HIS25 4.2 42.6 1.0
NE2 A:HIS25 4.3 43.4 1.0
CD1 A:TYR175 4.4 50.8 1.0
CD2 A:TYR24 4.4 61.0 1.0
CZ A:TYR175 4.4 51.8 1.0
CB A:TYR24 4.5 57.4 1.0
C A:GLY23 4.6 59.2 1.0
CAC A:GVS1269 4.7 52.6 0.8
OAW A:GVS1269 4.7 64.9 0.8
CE1 A:TYR175 4.7 50.1 1.0
CG A:TYR24 4.7 59.3 1.0
C A:HIS25 4.9 45.1 1.0
O A:GLY23 5.0 59.8 1.0
CAQ A:GVS1269 5.0 53.1 0.8

Chlorine binding site 3 out of 6 in 2vf3

Go back to Chlorine Binding Sites List in 2vf3
Chlorine binding site 3 out of 6 in the Aquifex Aeolicus Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Aquifex Aeolicus Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1273

b:62.2
occ:1.00
 NH1 A:ARG43 3.2 62.3 1.0
CZ A:ARG43 4.5 61.2 1.0

Chlorine binding site 4 out of 6 in 2vf3

Go back to Chlorine Binding Sites List in 2vf3
Chlorine binding site 4 out of 6 in the Aquifex Aeolicus Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Aquifex Aeolicus Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1271

b:62.6
occ:1.00
 NH2 B:ARG213 3.6 39.3 1.0
NH1 B:ARG213 3.6 35.0 1.0
CZ B:ARG213 4.0 38.6 1.0
NH2 B:ARG224 4.1 47.2 1.0
NH1 B:ARG224 4.2 45.2 1.0
OH B:TYR223 4.4 39.1 1.0
CE2 B:TYR223 4.5 37.5 1.0
CZ B:ARG224 4.6 46.6 1.0
CZ B:TYR223 4.8 38.2 1.0

Chlorine binding site 5 out of 6 in 2vf3

Go back to Chlorine Binding Sites List in 2vf3
Chlorine binding site 5 out of 6 in the Aquifex Aeolicus Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Aquifex Aeolicus Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1272

b:53.4
occ:1.00
 NH2 B:ARG43 3.3 61.2 1.0
NE B:ARG43 3.7 61.0 1.0
CZ B:ARG43 3.9 61.5 1.0
CB B:MET1 4.0 58.6 1.0
CG B:MET1 4.1 57.9 1.0
CE B:MET1 4.2 54.2 1.0
CD B:ARG43 4.9 58.8 1.0
SD B:MET1 5.0 57.6 1.0

Chlorine binding site 6 out of 6 in 2vf3

Go back to Chlorine Binding Sites List in 2vf3
Chlorine binding site 6 out of 6 in the Aquifex Aeolicus Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Aquifex Aeolicus Ispe in Complex with Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1273

b:50.0
occ:1.00
 O B:HOH2050 3.7 30.7 1.0
OE1 B:GLU203 3.8 30.4 1.0
NZ B:LYS192 3.9 24.9 1.0
O A:HOH2047 3.9 26.5 1.0
O B:HOH2044 4.0 27.4 1.0
O A:HOH2054 4.0 29.6 1.0
O B:HOH2051 4.0 34.5 1.0
NZ A:LYS192 4.0 27.9 1.0
OE1 A:GLU203 4.1 28.6 1.0
CD B:GLU203 4.4 29.7 1.0
O B:GLU202 4.5 33.1 1.0
OE2 B:GLU203 4.6 33.8 1.0
O A:GLU202 4.6 29.6 1.0
CD A:GLU203 4.6 29.4 1.0
OE2 A:GLU203 4.8 33.2 1.0

Reference:

A.K.Hirsch, M.S.Alphey, S.Lauw, M.Seet, L.Barandun, W.Eisenreich, F.Rohdich, W.N.Hunter, A.Bacher, F.Diederich. Inhibitors of the Kinase Ispe: Structure-Activity Relationships and Co-Crystal Structure Analysis. Org.Biomol.Chem. V. 6 2719 2008.
ISSN: ISSN 1477-0520
PubMed: 18633530
DOI: 10.1039/B804375B
Page generated: Sat Dec 12 09:20:24 2020

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