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Chlorine in PDB 3n8k: Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid

Enzymatic activity of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid

All present enzymatic activity of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid:
4.2.1.10;

Protein crystallography data

The structure of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid, PDB code: 3n8k was solved by W.C.Snee, S.K.Palaninathan, J.C.Sacchettini, M.V.B.Dias, K.M.Bromfield, R.Payne, A.Ciulli, N.I.Howard, C.Abell, T.L.Blundell, Tb Structuralgenomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 96.316, 137.208, 146.713, 90.00, 96.59, 90.00
R / Rfree (%) 20.5 / 23.6

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 26;

Binding sites:

The binding sites of Chlorine atom in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid (pdb code 3n8k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 26 binding sites of Chlorine where determined in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid, PDB code: 3n8k:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 26 in 3n8k

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Chlorine binding site 1 out of 26 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl148

b:23.1
occ:1.00
 O G:HOH255 2.7 26.9 1.0
NE2 G:HIS106 3.1 16.6 1.0
NE2 A:HIS106 3.1 18.1 1.0
O A:HOH779 3.2 22.3 1.0
O G:HOH299 3.2 18.6 1.0
CD2 G:HIS106 4.0 16.7 1.0
CD2 A:HIS106 4.0 18.2 1.0
CE1 G:HIS106 4.0 16.8 1.0
CE1 A:HIS106 4.1 18.3 1.0
CG1 G:VAL124 4.1 12.0 1.0
CG1 A:VAL124 4.2 14.1 1.0
CB A:VAL124 4.3 14.6 1.0
CB G:VAL124 4.3 13.3 1.0
CG2 G:VAL126 4.3 13.9 1.0
CG2 A:VAL126 4.4 15.0 1.0
CB G:VAL126 4.6 14.4 1.0
CB A:VAL126 4.7 15.6 1.0
CG2 G:VAL124 4.9 13.1 1.0
CG2 A:VAL124 5.0 14.4 1.0

Chlorine binding site 2 out of 26 in 3n8k

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Chlorine binding site 2 out of 26 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl148

b:21.1
occ:1.00
 NE2 B:HIS106 3.1 18.9 1.0
NE2 F:HIS106 3.1 19.1 1.0
O F:HOH152 3.4 25.5 1.0
O B:HOH154 3.4 23.4 1.0
CE1 F:HIS106 3.9 19.1 1.0
CD2 B:HIS106 4.0 19.0 1.0
CE1 B:HIS106 4.0 19.2 1.0
CD2 F:HIS106 4.0 19.4 1.0
CG1 B:VAL124 4.0 16.2 1.0
CG1 F:VAL124 4.0 14.5 1.0
CB B:VAL124 4.2 17.1 1.0
CB F:VAL124 4.3 15.5 1.0
CG2 B:VAL126 4.4 16.6 1.0
CG2 F:VAL126 4.4 15.3 1.0
CB B:VAL126 4.6 17.4 1.0
CB F:VAL126 4.6 16.2 1.0
CG2 F:VAL124 5.0 15.5 1.0
CG2 B:VAL124 5.0 16.9 1.0

Chlorine binding site 3 out of 26 in 3n8k

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Chlorine binding site 3 out of 26 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl148

b:26.0
occ:1.00
 NE2 H:HIS106 3.0 22.7 1.0
O C:HOH415 3.1 26.6 1.0
NE2 C:HIS106 3.1 23.1 1.0
O H:HOH931 3.3 26.9 1.0
CE1 H:HIS106 3.9 22.9 1.0
CD2 H:HIS106 3.9 22.9 1.0
CE1 C:HIS106 4.0 23.3 1.0
CD2 C:HIS106 4.1 23.4 1.0
CG1 H:VAL124 4.1 20.1 1.0
CG1 C:VAL124 4.1 19.2 1.0
CG2 H:VAL126 4.3 21.0 1.0
CB C:VAL124 4.3 20.3 1.0
CB H:VAL124 4.3 20.9 1.0
CG2 C:VAL126 4.5 20.4 1.0
CB H:VAL126 4.6 22.1 1.0
CB C:VAL126 4.8 21.2 1.0

Chlorine binding site 4 out of 26 in 3n8k

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Chlorine binding site 4 out of 26 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl149

b:60.9
occ:1.00
 O C:HOH196 3.4 36.5 1.0
O C:ALA95 3.7 29.8 1.0
O C:LEU93 3.8 30.3 1.0
OG1 C:THR122 3.8 27.0 1.0
N C:LEU97 4.2 26.6 1.0
O C:ILE120 4.2 24.1 1.0
CA C:PRO96 4.3 29.5 1.0
C C:ALA95 4.4 31.0 1.0
O C:HOH1223 4.4 48.5 1.0
C C:PRO96 4.6 27.8 1.0
CB C:LEU97 4.6 24.4 1.0
O C:SER94 4.6 34.2 1.0
C C:LEU93 4.7 30.4 1.0
N C:PRO96 4.8 31.0 1.0
N C:THR122 4.8 24.0 1.0
C C:SER94 4.9 33.5 1.0

Chlorine binding site 5 out of 26 in 3n8k

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Chlorine binding site 5 out of 26 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl150

b:33.5
occ:1.00
 O C:HOH151 2.9 23.3 1.0
O C:HOH1444 3.3 32.8 1.0
C C:GLY14 3.8 25.9 1.0
CD C:ARG15 3.8 27.2 1.0
O C:GLY14 3.9 27.4 1.0
CA C:GLY14 3.9 25.0 1.0
CG C:ARG15 4.0 25.6 1.0
ND1 B:HIS63 4.1 23.4 1.0
N C:ARG15 4.2 25.4 1.0
CE1 B:HIS63 4.3 22.7 1.0
OD2 C:ASP53 4.3 24.5 1.0
N C:GLY14 4.7 23.5 1.0
OE1 C:GLN51 4.7 25.4 1.0
CA C:ARG15 4.8 26.3 1.0
CB C:ARG15 5.0 25.8 1.0
CG B:HIS63 5.0 23.1 1.0

Chlorine binding site 6 out of 26 in 3n8k

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Chlorine binding site 6 out of 26 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl148

b:22.9
occ:1.00
 O I:HOH1535 2.8 28.4 1.0
NE2 I:HIS106 3.0 18.8 1.0
NE2 D:HIS106 3.1 18.4 1.0
O I:HOH329 3.2 21.2 1.0
O D:HOH471 3.3 20.0 1.0
CE1 I:HIS106 4.0 18.6 1.0
CD2 I:HIS106 4.0 18.7 1.0
CD2 D:HIS106 4.0 18.7 1.0
CG1 I:VAL124 4.0 15.7 1.0
CE1 D:HIS106 4.0 18.9 1.0
CG1 D:VAL124 4.1 14.8 1.0
CB D:VAL124 4.2 15.7 1.0
CB I:VAL124 4.3 16.4 1.0
CG2 I:VAL126 4.3 16.0 1.0
CG2 D:VAL126 4.5 15.6 1.0
CB I:VAL126 4.6 17.0 1.0
CB D:VAL126 4.7 16.6 1.0
CG2 D:VAL124 4.9 15.7 1.0
CG2 I:VAL124 5.0 16.5 1.0

Chlorine binding site 7 out of 26 in 3n8k

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Chlorine binding site 7 out of 26 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl149

b:42.5
occ:1.00
 O D:HOH1036 2.9 36.6 1.0
O D:VAL23 3.7 22.2 1.0
C D:TYR24 3.7 23.0 1.0
O D:HOH151 3.8 29.2 1.0
N D:GLY25 3.9 24.3 1.0
O D:TYR24 3.9 22.6 1.0
CG2 D:ILE102 3.9 18.3 1.0
CA D:GLY129 4.1 19.6 1.0
CA D:TYR24 4.2 22.2 1.0
CA D:GLY25 4.2 25.3 1.0
O D:ILE102 4.4 18.1 1.0
C D:VAL23 4.4 23.1 1.0
N D:TYR24 4.6 23.1 1.0
O D:HOH1289 4.6 27.5 1.0
N D:GLY129 4.9 19.2 1.0
C D:ILE102 5.0 17.3 1.0
O I:HOH322 5.0 30.0 1.0

Chlorine binding site 8 out of 26 in 3n8k

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Chlorine binding site 8 out of 26 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl150

b:55.6
occ:1.00
 O D:HOH482 3.4 29.9 1.0
OG1 D:THR122 3.7 19.7 1.0
O D:ALA95 3.7 21.0 1.0
N D:LEU97 3.9 18.5 1.0
O D:HOH426 3.9 35.1 1.0
O D:LEU93 4.0 22.2 1.0
O D:ILE120 4.2 19.2 1.0
CB D:LEU97 4.2 16.8 1.0
CA D:PRO96 4.3 20.8 1.0
C D:PRO96 4.5 19.4 1.0
C D:ALA95 4.5 21.9 1.0
N D:THR122 4.6 18.3 1.0
O D:SER94 4.7 24.9 1.0
CA D:LEU97 4.7 17.2 1.0
C D:LEU93 4.8 22.1 1.0
N D:PRO96 4.8 21.9 1.0
CB D:THR122 4.9 19.6 1.0
C D:SER94 5.0 24.3 1.0
CB D:LEU93 5.0 19.5 1.0
O D:HOH1172 5.0 36.9 1.0

Chlorine binding site 9 out of 26 in 3n8k

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Chlorine binding site 9 out of 26 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl148

b:27.1
occ:1.00
 O K:HOH1526 2.9 24.6 1.0
NE2 E:HIS106 3.0 21.9 1.0
NE2 K:HIS106 3.1 20.7 1.0
O E:HOH692 3.2 29.2 1.0
O K:HOH762 3.3 29.0 1.0
CD2 E:HIS106 3.9 22.1 1.0
CD2 K:HIS106 3.9 20.8 1.0
CE1 E:HIS106 4.0 22.1 1.0
CE1 K:HIS106 4.0 21.2 1.0
CG1 E:VAL124 4.1 16.7 1.0
CG1 K:VAL124 4.1 17.4 1.0
CB E:VAL124 4.2 17.5 1.0
CB K:VAL124 4.3 18.5 1.0
CG2 E:VAL126 4.4 18.1 1.0
CG2 K:VAL126 4.5 17.5 1.0
CB E:VAL126 4.6 19.0 1.0
CB K:VAL126 4.7 18.5 1.0
CG2 E:VAL124 4.9 17.4 1.0
CG2 K:VAL124 4.9 18.5 1.0

Chlorine binding site 10 out of 26 in 3n8k

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Chlorine binding site 10 out of 26 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with Citrazinic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl149

b:60.7
occ:1.00
 O E:ALA95 3.4 24.3 1.0
O E:HOH1043 3.5 36.3 1.0
OG1 E:THR122 3.8 21.5 1.0
O E:LEU93 3.8 24.8 1.0
N E:LEU97 3.9 22.1 1.0
CA E:PRO96 4.2 24.2 1.0
C E:ALA95 4.2 25.2 1.0
CB E:LEU97 4.3 20.5 1.0
C E:PRO96 4.3 22.9 1.0
O E:HOH156 4.4 31.4 1.0
O E:ILE120 4.4 20.7 1.0
C E:LEU93 4.5 24.9 1.0
N E:PRO96 4.6 25.2 1.0
O E:SER94 4.7 27.8 1.0
CA E:LEU97 4.7 21.0 1.0
C E:SER94 4.8 27.1 1.0
CB E:LEU93 4.8 22.7 1.0
N E:THR122 4.8 20.2 1.0

Reference:

M.V.Dias, W.C.Snee, K.M.Bromfield, R.J.Payne, S.K.Palaninathan, A.Ciulli, N.I.Howard, C.Abell, J.C.Sacchettini, T.L.Blundell. Structural Investigation of Inhibitor Designs Targeting 3-Dehydroquinate Dehydratase From the Shikimate Pathway of Mycobacterium Tuberculosis. Biochem.J. V. 436 729 2011.
ISSN: ISSN 0264-6021
PubMed: 21410435
DOI: 10.1042/BJ20110002
Page generated: Sun Jul 21 00:42:48 2024

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