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Chlorine in PDB 4i42: E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa

Enzymatic activity of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa

All present enzymatic activity of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa:
4.1.3.36;

Protein crystallography data

The structure of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa, PDB code: 4i42 was solved by Y.Sun, H.Song, J.Li, Y.Li, M.Jiang, J.Zhou, Z.Guo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.87 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 82.646, 141.659, 288.477, 90.00, 90.00, 90.00
R / Rfree (%) 15.4 / 18.2

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 19;

Binding sites:

The binding sites of Chlorine atom in the E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa (pdb code 4i42). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 19 binding sites of Chlorine where determined in the E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa, PDB code: 4i42:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 19 in 4i42

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Chlorine binding site 1 out of 19 in the E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:21.2
occ:1.00
 O A:HOH500 3.0 35.9 1.0
O A:HOH561 3.1 39.9 1.0
N A:GLY156 3.1 20.3 1.0
NE2 A:GLN154 3.1 17.3 1.0
N A:THR155 3.2 20.4 1.0
CA A:GLY132 3.4 17.9 1.0
CZ3 A:TRP184 3.6 17.9 1.0
CA A:GLY156 3.7 21.4 1.0
CH2 A:TRP184 3.8 18.0 1.0
CB A:GLN154 3.9 18.6 1.0
SBO A:1HA301 3.9 28.8 1.0
CBA A:1HA301 3.9 24.3 1.0
OG1 A:THR155 3.9 23.0 1.0
C A:GLY132 3.9 17.1 1.0
C A:THR155 4.0 20.1 1.0
CA A:GLN154 4.0 18.1 1.0
CA A:THR155 4.1 20.1 1.0
C A:GLN154 4.1 20.2 1.0
CD A:GLN154 4.3 19.5 1.0
N A:GLY133 4.4 16.2 1.0
O A:GLY132 4.4 16.6 1.0
N A:GLY132 4.5 18.2 1.0
OAJ A:1HA301 4.6 29.2 1.0
CB A:THR155 4.6 23.5 1.0
CG A:GLN154 4.7 16.6 1.0
CE3 A:TRP184 4.8 16.5 1.0
CZ2 A:TRP184 5.0 17.4 1.0
CBR A:1HA301 5.0 25.3 1.0

Chlorine binding site 2 out of 19 in 4i42

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Chlorine binding site 2 out of 19 in the E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:84.7
occ:1.00
 NZ A:LYS80 2.9 58.7 1.0
O A:HOH476 3.1 50.8 1.0
NH1 A:ARG45 3.4 33.3 1.0
NH2 A:ARG45 3.9 36.8 1.0
CD A:LYS80 3.9 50.6 1.0
CE A:LYS80 4.0 58.4 1.0
CZ A:ARG45 4.1 38.4 1.0
O A:HOH590 4.8 55.6 1.0

Chlorine binding site 3 out of 19 in 4i42

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Chlorine binding site 3 out of 19 in the E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:78.5
occ:1.00
 O C:HOH461 3.2 30.3 1.0
O4 C:BTB310 3.7 38.7 1.0
O D:HOH451 4.3 22.8 1.0
O A:HOH429 4.3 18.6 1.0
CA D:GLY176 4.3 10.9 1.0
N D:GLY176 4.4 13.6 1.0
O C:ARG173 4.4 15.6 1.0
O D:ARG173 4.4 14.6 1.0
O D:ALA172 4.5 14.6 1.0
CA A:GLY176 4.5 17.1 1.0
C7 C:BTB310 4.5 48.0 1.0
O A:ALA172 4.5 16.2 1.0
N A:GLY176 4.5 14.4 1.0
O C:HOH411 4.6 18.3 1.0
O A:ARG173 4.6 17.6 1.0
O C:ALA172 4.7 15.1 1.0
CA C:GLY176 4.8 13.8 1.0
N C:GLY176 4.8 14.3 1.0
C D:ARG173 4.9 16.3 1.0
C C:ARG173 4.9 14.3 1.0
O D:ILE174 4.9 16.6 1.0
C A:ARG173 5.0 15.0 1.0
O A:ILE174 5.0 16.8 1.0

Chlorine binding site 4 out of 19 in 4i42

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Chlorine binding site 4 out of 19 in the E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl307

b:23.0
occ:1.00
 O B:HOH566 3.0 31.2 1.0
N B:GLY156 3.1 25.4 1.0
NE2 B:GLN154 3.1 18.7 1.0
N B:THR155 3.2 17.9 1.0
O B:HOH502 3.3 37.0 1.0
CA B:GLY132 3.4 19.2 1.0
CZ3 B:TRP184 3.6 20.3 1.0
CA B:GLY156 3.7 23.6 1.0
CH2 B:TRP184 3.8 19.5 1.0
OG1 B:THR155 3.8 24.7 1.0
CBA B:1HA301 3.8 26.5 1.0
SBO B:1HA301 3.9 30.5 1.0
CB B:GLN154 3.9 18.6 1.0
C B:THR155 3.9 18.8 1.0
CA B:GLN154 4.0 19.5 1.0
C B:GLY132 4.0 18.5 1.0
CA B:THR155 4.0 18.6 1.0
C B:GLN154 4.1 25.2 1.0
CD B:GLN154 4.3 23.9 1.0
N B:GLY133 4.5 23.7 1.0
N B:GLY132 4.5 21.5 1.0
O B:GLY132 4.5 19.9 1.0
OAJ B:1HA301 4.6 28.0 1.0
CB B:THR155 4.6 24.5 1.0
CG B:GLN154 4.7 19.1 1.0
CE3 B:TRP184 4.7 15.9 1.0
CBR B:1HA301 4.8 22.4 1.0
CZ2 B:TRP184 5.0 17.9 1.0
O B:THR155 5.0 21.8 1.0

Chlorine binding site 5 out of 19 in 4i42

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Chlorine binding site 5 out of 19 in the E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl309

b:17.9
occ:1.00
 O C:HOH483 2.9 25.6 1.0
NE2 C:GLN154 3.0 14.4 1.0
N C:GLY156 3.1 17.7 1.0
N C:THR155 3.2 11.5 1.0
O C:HOH559 3.3 29.4 1.0
CA C:GLY132 3.4 13.3 1.0
CZ3 C:TRP184 3.7 12.7 1.0
CA C:GLY156 3.7 13.6 1.0
CH2 C:TRP184 3.8 14.2 1.0
CB C:GLN154 3.8 14.0 1.0
SBO C:1HA301 3.8 20.4 1.0
CBA C:1HA301 3.9 16.1 1.0
OG1 C:THR155 3.9 19.4 1.0
C C:GLY132 3.9 12.6 1.0
CA C:GLN154 3.9 14.8 1.0
C C:THR155 4.0 17.8 1.0
C C:GLN154 4.1 12.0 1.0
CA C:THR155 4.1 13.6 1.0
CD C:GLN154 4.2 16.0 1.0
N C:GLY133 4.4 12.0 1.0
N C:GLY132 4.5 13.3 1.0
O C:GLY132 4.5 12.0 1.0
OAJ C:1HA301 4.5 22.9 1.0
CG C:GLN154 4.6 15.5 1.0
CB C:THR155 4.6 18.9 1.0
CE3 C:TRP184 4.8 10.5 1.0
CBR C:1HA301 4.9 18.7 1.0
CZ2 C:TRP184 4.9 13.4 1.0

Chlorine binding site 6 out of 19 in 4i42

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Chlorine binding site 6 out of 19 in the E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl310

b:22.9
occ:1.00
 O E:HOH505 2.8 36.0 1.0
O E:HOH557 3.0 34.1 1.0
NE2 E:GLN154 3.0 16.1 1.0
N E:GLY156 3.1 21.2 1.0
N E:THR155 3.3 16.9 1.0
CA E:GLY132 3.4 20.5 1.0
CZ3 E:TRP184 3.6 17.8 1.0
CA E:GLY156 3.7 19.1 1.0
CH2 E:TRP184 3.7 20.4 1.0
CB E:GLN154 3.8 16.3 1.0
SBO E:1HA301 3.8 32.8 1.0
CBA E:1HA301 3.8 21.1 1.0
OG1 E:THR155 3.9 24.6 1.0
C E:GLY132 3.9 20.4 1.0
C E:THR155 4.0 21.8 1.0
CA E:GLN154 4.0 15.5 1.0
CA E:THR155 4.1 21.6 1.0
C E:GLN154 4.1 19.4 1.0
CD E:GLN154 4.2 18.7 1.0
N E:GLY133 4.4 14.8 1.0
O E:GLY132 4.4 16.3 1.0
N E:GLY132 4.5 18.5 1.0
OAJ E:1HA301 4.5 33.5 1.0
CG E:GLN154 4.6 15.2 1.0
CB E:THR155 4.7 22.0 1.0
CE3 E:TRP184 4.8 16.2 1.0
CBR E:1HA301 4.8 31.2 1.0
CZ2 E:TRP184 4.9 19.3 1.0

Chlorine binding site 7 out of 19 in 4i42

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Chlorine binding site 7 out of 19 in the E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl306

b:20.9
occ:1.00
 NE2 F:GLN154 3.0 17.1 1.0
O F:HOH547 3.1 35.0 1.0
N F:GLY156 3.1 18.2 1.0
N F:THR155 3.2 17.8 1.0
O F:HOH576 3.3 39.5 1.0
CA F:GLY132 3.4 18.2 1.0
CZ3 F:TRP184 3.6 17.3 1.0
CA F:GLY156 3.7 14.9 1.0
CB F:GLN154 3.7 19.5 1.0
CH2 F:TRP184 3.8 11.9 1.0
CA F:GLN154 3.9 16.1 1.0
C F:GLY132 3.9 16.9 1.0
OG1 F:THR155 4.0 20.6 1.0
C F:THR155 4.0 16.6 1.0
CBA F:1HA301 4.0 22.1 1.0
SBO F:1HA301 4.0 25.2 1.0
C F:GLN154 4.0 16.8 1.0
CA F:THR155 4.1 15.2 1.0
CD F:GLN154 4.2 17.8 1.0
O F:GLY132 4.4 16.8 1.0
N F:GLY133 4.4 16.4 1.0
N F:GLY132 4.5 15.7 1.0
CG F:GLN154 4.5 12.7 1.0
OAJ F:1HA301 4.5 26.6 1.0
CB F:THR155 4.7 22.6 1.0
CE3 F:TRP184 4.7 13.9 1.0
CBR F:1HA301 4.9 22.9 1.0
CZ2 F:TRP184 5.0 13.0 1.0

Chlorine binding site 8 out of 19 in 4i42

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Chlorine binding site 8 out of 19 in the E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl307

b:65.0
occ:1.00
 O F:HOH575 2.3 51.7 1.0
NH1 F:ARG26 2.9 46.3 1.0
O F:HOH555 3.2 40.5 1.0
N F:GLY78 3.4 21.4 1.0
CA F:ALA77 3.9 24.1 1.0
CZ F:ARG26 3.9 49.0 1.0
NH2 F:ARG26 4.1 52.3 1.0
C F:ALA77 4.1 24.6 1.0
CB F:ALA77 4.2 22.8 1.0
CA F:GLY78 4.3 28.0 1.0
O F:HOH492 4.4 28.6 1.0
O F:HOH598 4.5 61.0 1.0
O F:HOH441 4.5 42.3 1.0
O F:HOH565 4.8 46.6 1.0

Chlorine binding site 9 out of 19 in 4i42

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Chlorine binding site 9 out of 19 in the E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl308

b:22.4
occ:1.00
 NE2 G:GLN154 3.0 19.5 1.0
N G:GLY156 3.0 23.0 1.0
O G:HOH555 3.1 45.5 1.0
N G:THR155 3.2 20.6 1.0
O G:HOH572 3.4 37.2 1.0
CA G:GLY132 3.4 21.0 1.0
CA G:GLY156 3.6 19.4 1.0
CZ3 G:TRP184 3.6 16.4 1.0
CH2 G:TRP184 3.8 14.5 1.0
CB G:GLN154 3.8 16.1 1.0
C G:GLY132 3.9 19.6 1.0
OG1 G:THR155 3.9 24.6 1.0
C G:THR155 3.9 24.5 1.0
CBA G:1HA301 3.9 29.8 1.0
CA G:GLN154 3.9 16.8 1.0
SBO G:1HA301 4.0 30.0 1.0
C G:GLN154 4.0 23.5 1.0
CA G:THR155 4.1 19.9 1.0
CD G:GLN154 4.2 17.2 1.0
O G:GLY132 4.4 16.1 1.0
N G:GLY133 4.4 15.7 1.0
N G:GLY132 4.5 17.6 1.0
CG G:GLN154 4.6 14.9 1.0
OAJ G:1HA301 4.6 31.7 1.0
CB G:THR155 4.6 19.9 1.0
CE3 G:TRP184 4.8 15.6 1.0
CZ2 G:TRP184 4.9 20.7 1.0

Chlorine binding site 10 out of 19 in 4i42

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Chlorine binding site 10 out of 19 in the E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of E.Coli. 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase (Ecmenb) in Complex with 1-Hydroxy-2-Naphthoyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl309

b:21.7
occ:1.00
 O H:HOH427 2.9 31.5 1.0
O H:HOH530 3.1 34.6 1.0
N H:GLY156 3.1 22.1 1.0
NE2 H:GLN154 3.1 19.7 1.0
N H:THR155 3.3 17.1 1.0
CA H:GLY132 3.4 21.0 1.0
CZ3 H:TRP184 3.6 20.4 1.0
CA H:GLY156 3.7 22.0 1.0
CH2 H:TRP184 3.7 21.6 1.0
CBA H:1HA301 3.7 24.4 1.0
SBO H:1HA301 3.8 27.3 1.0
OG1 H:THR155 3.8 24.1 1.0
CB H:GLN154 3.9 18.6 1.0
C H:GLY132 3.9 18.6 1.0
C H:THR155 4.0 21.8 1.0
CA H:GLN154 4.0 14.6 1.0
CA H:THR155 4.1 23.0 1.0
C H:GLN154 4.1 20.2 1.0
CD H:GLN154 4.3 21.0 1.0
N H:GLY133 4.4 20.6 1.0
O H:GLY132 4.5 18.0 1.0
OAJ H:1HA301 4.5 28.1 1.0
N H:GLY132 4.5 15.6 1.0
CB H:THR155 4.6 21.2 1.0
CG H:GLN154 4.6 16.5 1.0
CE3 H:TRP184 4.7 15.7 1.0
CBR H:1HA301 4.9 27.4 1.0
CZ2 H:TRP184 4.9 15.5 1.0

Reference:

Y.Sun, H.Song, J.Li, Y.Li, M.Jiang, J.Zhou, Z.Guo. Structural Basis of the Induced-Fit Mechanism of 1,4-Dihydroxy-2-Naphthoyl Coenzyme A Synthase From the Crotonase Fold Superfamily Plos One V. 8 63095 2013.
ISSN: ESSN 1932-6203
PubMed: 23658663
DOI: 10.1371/JOURNAL.PONE.0063095
Page generated: Sun Jul 21 16:22:27 2024

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