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Chlorine in PDB 3n59: Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate

Enzymatic activity of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate

All present enzymatic activity of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate:
4.2.1.10;

Protein crystallography data

The structure of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate, PDB code: 3n59 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 / 2.52
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 96.988, 137.334, 148.101, 90.00, 95.98, 90.00
R / Rfree (%) 19.8 / 24.8

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Chlorine atom in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate (pdb code 3n59). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 24 binding sites of Chlorine where determined in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate, PDB code: 3n59:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 24 in 3n59

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Chlorine binding site 1 out of 24 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate


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 3-Dehydroshikimate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl147

b:19.3
occ:1.00
 NH1 G:ARG113 3.2 26.9 1.0
NH1 A:ARG87 3.3 26.7 1.0
NE2 A:HIS114 3.5 27.6 1.0
O A:HOH2693 3.6 39.6 1.0
CG A:PRO119 3.8 25.3 1.0
NH2 G:ARG113 3.8 27.4 1.0
CZ G:ARG113 4.0 27.1 1.0
O A:SER115 4.1 25.8 1.0
CE2 K:PHE111 4.2 30.9 1.0
CZ A:ARG87 4.3 26.6 1.0
CD2 A:HIS114 4.3 27.5 1.0
CD1 A:TYR116 4.3 25.9 1.0
CD2 K:PHE111 4.4 30.9 1.0
CA A:TYR116 4.5 25.7 1.0
CE1 A:HIS114 4.5 27.6 1.0
NH2 A:ARG87 4.5 26.8 1.0
CD A:PRO119 4.6 25.4 1.0
CE1 A:TYR116 4.7 26.0 1.0
CB A:PRO119 4.8 25.3 1.0
C A:SER115 4.9 25.9 1.0
O A:TYR116 4.9 25.5 1.0

Chlorine binding site 2 out of 24 in 3n59

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Chlorine binding site 2 out of 24 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate


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 3-Dehydroshikimate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl147

b:22.0
occ:1.00
 NH1 B:ARG87 3.3 25.8 1.0
NH1 F:ARG113 3.3 27.7 1.0
NE2 B:HIS114 3.4 31.5 1.0
O B:HOH493 3.6 44.8 1.0
CG B:PRO119 3.8 26.6 1.0
CE2 C:PHE111 3.8 28.4 1.0
O B:SER115 3.9 28.4 1.0
NH2 F:ARG113 4.0 27.3 1.0
CZ F:ARG113 4.1 27.6 1.0
CD1 B:TYR116 4.1 27.4 1.0
CD2 C:PHE111 4.2 28.6 1.0
CE1 B:HIS114 4.2 31.4 1.0
CZ B:ARG87 4.3 25.7 1.0
CA B:TYR116 4.4 27.8 1.0
CD2 B:HIS114 4.4 31.2 1.0
CD B:PRO119 4.5 26.6 1.0
CE1 B:TYR116 4.6 27.4 1.0
NH2 B:ARG87 4.6 26.0 1.0
C B:SER115 4.8 28.4 1.0
O B:TYR116 4.8 27.6 1.0
CB B:PRO119 4.8 26.6 1.0
CG B:TYR116 4.9 27.6 1.0
CZ C:PHE111 4.9 28.7 1.0
N B:TYR116 5.0 28.1 1.0
C B:TYR116 5.0 27.6 1.0

Chlorine binding site 3 out of 24 in 3n59

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Chlorine binding site 3 out of 24 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate


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 3-Dehydroshikimate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl148

b:27.9
occ:1.00
 NH1 B:ARG113 3.2 28.4 1.0
CE1 F:HIS114 3.4 29.7 0.9
NH1 F:ARG87 3.5 23.6 1.0
CG F:PRO119 3.7 27.4 1.0
O G:HOH2522 3.8 35.8 1.0
O F:SER115 3.9 28.1 1.0
NE2 F:HIS114 3.9 29.6 0.9
CE2 G:PHE111 4.0 25.6 1.0
CD2 G:PHE111 4.2 25.7 1.0
CZ B:ARG113 4.2 28.7 1.0
CD1 F:TYR116 4.3 28.5 1.0
CA F:TYR116 4.3 28.1 1.0
NH2 B:ARG113 4.4 28.3 1.0
CD F:PRO119 4.4 27.4 1.0
ND1 F:HIS114 4.5 29.5 0.9
CZ F:ARG87 4.6 23.9 1.0
C F:SER115 4.7 28.1 1.0
O F:TYR116 4.7 28.0 1.0
CE1 F:TYR116 4.8 28.5 1.0
CB F:PRO119 4.8 27.5 1.0
N F:TYR116 4.9 28.1 1.0
O B:HOH1699 4.9 40.2 1.0
C F:TYR116 4.9 28.0 1.0
CG F:TYR116 5.0 28.2 1.0

Chlorine binding site 4 out of 24 in 3n59

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Chlorine binding site 4 out of 24 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate


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 3-Dehydroshikimate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl148

b:28.9
occ:1.00
 NH1 H:ARG113 3.2 30.3 1.0
NH1 C:ARG87 3.3 28.1 1.0
CE1 C:HIS114 3.3 31.2 1.0
CG C:PRO119 3.8 28.9 1.0
NE2 C:HIS114 3.9 31.0 1.0
O C:SER115 4.0 29.1 1.0
CE2 E:PHE111 4.0 30.2 1.0
CD1 C:TYR116 4.2 29.2 1.0
CZ H:ARG113 4.2 30.1 1.0
CZ C:ARG87 4.2 28.5 1.0
NH2 H:ARG113 4.4 29.8 1.0
CD2 E:PHE111 4.4 30.3 1.0
CA C:TYR116 4.4 29.0 1.0
ND1 C:HIS114 4.4 31.3 1.0
NH2 C:ARG87 4.6 28.7 1.0
CD C:PRO119 4.6 28.8 1.0
CE1 C:TYR116 4.6 29.0 1.0
C C:SER115 4.8 29.2 1.0
CB C:PRO119 4.8 28.9 1.0
O C:TYR116 4.9 28.9 1.0
CG C:TYR116 5.0 29.1 1.0

Chlorine binding site 5 out of 24 in 3n59

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Chlorine binding site 5 out of 24 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate


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 3-Dehydroshikimate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl147

b:20.2
occ:1.00
 NH1 I:ARG113 3.2 29.9 1.0
NH1 D:ARG87 3.2 28.9 1.0
NE2 D:HIS114 3.4 30.3 1.0
O D:HOH1886 3.7 34.0 1.0
CG D:PRO119 3.8 27.5 1.0
O D:SER115 4.0 28.2 1.0
CZ I:ARG113 4.1 29.6 1.0
NH2 I:ARG113 4.1 29.7 1.0
CE1 D:HIS114 4.2 30.2 1.0
CD1 D:TYR116 4.2 27.6 1.0
CE2 F:PHE111 4.2 28.9 1.0
CZ D:ARG87 4.2 28.8 1.0
CD2 D:HIS114 4.4 30.0 1.0
CA D:TYR116 4.4 27.8 1.0
CD2 F:PHE111 4.4 28.8 1.0
NH2 D:ARG87 4.5 29.1 1.0
CD D:PRO119 4.6 27.3 1.0
CE1 D:TYR116 4.7 27.7 1.0
O D:TYR116 4.8 27.7 1.0
C D:SER115 4.8 28.2 1.0
CB D:PRO119 4.9 27.4 1.0
C D:TYR116 5.0 27.7 1.0
CG D:TYR116 5.0 27.9 1.0
N D:TYR116 5.0 28.0 1.0

Chlorine binding site 6 out of 24 in 3n59

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Chlorine binding site 6 out of 24 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate


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 3-Dehydroshikimate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl148

b:25.6
occ:1.00
 NH1 D:ARG113 3.3 28.8 1.0
NH1 I:ARG87 3.3 27.8 1.0
CE1 I:HIS114 3.5 30.6 1.0
CG I:PRO119 3.7 29.0 1.0
NH2 D:ARG113 3.9 29.2 1.0
O I:SER115 3.9 28.9 1.0
CE2 J:PHE111 4.0 31.6 1.0
CZ D:ARG113 4.0 29.2 1.0
CD1 I:TYR116 4.2 28.1 1.0
CZ I:ARG87 4.2 28.0 1.0
NE2 I:HIS114 4.3 30.6 1.0
CD2 J:PHE111 4.4 31.5 1.0
CA I:TYR116 4.4 28.6 1.0
ND1 I:HIS114 4.5 30.6 1.0
CD I:PRO119 4.5 28.9 1.0
NH2 I:ARG87 4.6 27.5 1.0
CE1 I:TYR116 4.7 28.3 1.0
CB I:PRO119 4.7 29.0 1.0
C I:SER115 4.8 28.9 1.0
O I:TYR116 4.9 28.6 1.0
CZ J:PHE111 5.0 31.6 1.0

Chlorine binding site 7 out of 24 in 3n59

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Chlorine binding site 7 out of 24 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate


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 3-Dehydroshikimate within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl147

b:26.3
occ:1.00
 NH2 E:ARG113 2.8 30.9 1.0
NH1 K:ARG87 3.2 33.1 1.0
NE2 K:HIS114 3.5 30.7 1.0
CG K:PRO119 3.6 30.3 1.0
CZ E:ARG113 4.0 30.5 1.0
CE2 L:PHE111 4.1 33.9 1.0
O K:SER115 4.1 30.0 1.0
CE1 K:HIS114 4.2 30.4 1.0
CD2 L:PHE111 4.2 34.0 1.0
CZ K:ARG87 4.3 33.1 1.0
CD1 K:TYR116 4.3 29.9 1.0
CD K:PRO119 4.4 30.3 1.0
CA K:TYR116 4.5 29.9 1.0
NH1 E:ARG113 4.5 30.4 1.0
NH2 K:ARG87 4.6 33.3 1.0
CD2 K:HIS114 4.6 30.6 1.0
CB K:PRO119 4.6 30.3 1.0
CE1 K:TYR116 4.7 29.8 1.0
O K:TYR116 4.8 29.9 1.0
C K:SER115 5.0 30.0 1.0

Chlorine binding site 8 out of 24 in 3n59

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Chlorine binding site 8 out of 24 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate


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 3-Dehydroshikimate within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl148

b:23.2
occ:1.00
 CE1 E:HIS114 3.3 30.3 1.0
NH1 K:ARG113 3.3 30.4 1.0
NH1 E:ARG87 3.3 26.9 1.0
CG E:PRO119 3.8 27.2 1.0
NE2 E:HIS114 3.9 30.0 1.0
O E:SER115 4.1 27.4 1.0
CE2 B:PHE111 4.1 29.6 1.0
NH2 K:ARG113 4.2 30.9 1.0
CZ K:ARG113 4.2 30.7 1.0
CD1 E:TYR116 4.2 26.5 1.0
CD2 B:PHE111 4.3 29.5 1.0
ND1 E:HIS114 4.3 30.2 1.0
CZ E:ARG87 4.4 27.1 1.0
CA E:TYR116 4.4 27.1 1.0
CE1 E:TYR116 4.6 26.4 1.0
CD E:PRO119 4.6 27.1 1.0
NH2 E:ARG87 4.7 27.3 1.0
CB E:PRO119 4.8 27.2 1.0
O E:TYR116 4.9 27.0 1.0
CG E:TYR116 4.9 26.8 1.0
C E:SER115 4.9 27.5 1.0

Chlorine binding site 9 out of 24 in 3n59

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Chlorine binding site 9 out of 24 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate


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 3-Dehydroshikimate within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl148

b:22.2
occ:1.00
 NH1 A:ARG113 3.2 25.7 1.0
NH1 G:ARG87 3.2 26.8 1.0
CE1 G:HIS114 3.3 27.4 1.0
CG G:PRO119 3.7 26.5 1.0
O G:SER115 3.9 26.8 1.0
NE2 G:HIS114 4.0 27.5 1.0
CE2 D:PHE111 4.1 28.6 1.0
CD1 G:TYR116 4.3 26.1 1.0
CZ A:ARG113 4.3 25.9 1.0
CZ G:ARG87 4.4 27.0 1.0
CD2 D:PHE111 4.4 29.0 1.0
CA G:TYR116 4.4 26.5 1.0
ND1 G:HIS114 4.4 27.5 1.0
CD G:PRO119 4.4 26.3 1.0
NH2 A:ARG113 4.5 25.8 1.0
CE1 G:TYR116 4.7 26.2 1.0
CB G:PRO119 4.8 26.4 1.0
NH2 G:ARG87 4.8 27.3 1.0
C G:SER115 4.8 26.7 1.0
O G:TYR116 4.8 26.4 1.0
C G:TYR116 5.0 26.5 1.0

Chlorine binding site 10 out of 24 in 3n59

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Chlorine binding site 10 out of 24 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 3-Dehydroshikimate


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 3-Dehydroshikimate within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl147

b:20.8
occ:1.00
 NH1 H:ARG87 3.1 27.7 1.0
NH1 C:ARG113 3.2 29.0 1.0
CE1 H:HIS114 3.5 30.3 1.0
CG H:PRO119 3.7 28.9 1.0
CZ C:ARG113 4.1 28.8 1.0
NE2 H:HIS114 4.1 30.2 1.0
O H:SER115 4.1 29.1 1.0
CZ H:ARG87 4.1 27.7 1.0
NH2 C:ARG113 4.2 28.1 1.0
CE2 I:PHE111 4.2 29.6 1.0
CD1 H:TYR116 4.2 29.0 1.0
CD2 I:PHE111 4.4 29.7 1.0
NH2 H:ARG87 4.4 27.6 1.0
ND1 H:HIS114 4.5 30.0 1.0
CD H:PRO119 4.6 28.8 1.0
CA H:TYR116 4.6 28.9 1.0
CE1 H:TYR116 4.6 29.0 1.0
CB H:PRO119 4.8 28.9 1.0
C H:SER115 5.0 29.1 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: Sat Dec 12 09:56:27 2020

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