Atomistry » Iodine » PDB 7lqp-7ps1 » 7nnw
Atomistry »
  Iodine »
    PDB 7lqp-7ps1 »
      7nnw »

Iodine in PDB 7nnw: Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate.

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate.

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate.:
2.1.3.3;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate., PDB code: 7nnw was solved by V.Mendes, P.Gupta, A.Burgess, V.Sebastian-Perez, E.Cattermole, C.Meghir, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.80 / 1.78
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 91.802, 143.512, 97.524, 90, 117.69, 90
R / Rfree (%) 18.1 / 20.6

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate. (pdb code 7nnw). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate., PDB code: 7nnw:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in 7nnw

Go back to Iodine Binding Sites List in 7nnw
Iodine binding site 1 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I402

b:106.0
occ:1.00
 I11 B:98T402 0.0 106.0 1.0
C10 B:98T402 2.1 75.4 1.0
C08 B:98T402 3.1 71.4 1.0
C12 B:98T402 3.2 66.3 1.0
O09 B:98T402 3.2 75.9 1.0
CD1 B:ILE45 3.8 36.7 1.0
CG B:LEU78 3.9 63.8 1.0
CG2 A:THR51 4.1 46.4 1.0
CD1 B:LEU78 4.2 54.0 1.0
CG2 B:THR87 4.3 48.3 1.0
CG1 B:ILE45 4.4 32.2 1.0
C07 B:98T402 4.4 68.9 1.0
CG2 B:ILE45 4.5 33.9 1.0
C05 B:98T402 4.5 55.7 1.0
CE1 A:PHE55 4.6 33.0 1.0
CD2 B:LEU78 4.7 68.6 1.0
CG1 B:VAL71 4.8 41.4 1.0
CG2 B:VAL71 4.9 43.1 1.0
CB B:LEU78 4.9 67.7 1.0
CD1 B:LEU91 4.9 40.3 1.0
CD2 B:LEU91 5.0 40.3 1.0
C06 B:98T402 5.0 65.6 1.0

Iodine binding site 2 out of 6 in 7nnw

Go back to Iodine Binding Sites List in 7nnw
Iodine binding site 2 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:I703

b:76.1
occ:1.00
 I11 C:98T703 0.0 76.1 1.0
C10 C:98T703 2.1 43.6 1.0
O C:HOH991 2.9 53.3 1.0
C08 C:98T703 3.0 52.8 1.0
O09 C:98T703 3.1 60.0 1.0
C12 C:98T703 3.1 41.2 1.0
CD2 A:LEU78 3.8 60.2 1.0
CD1 A:ILE45 3.8 32.0 1.0
CG1 A:ILE45 3.9 32.2 1.0
C07 C:98T703 4.3 51.4 1.0
CG2 A:VAL71 4.3 32.5 1.0
CG1 A:VAL71 4.4 40.8 1.0
CG2 A:ILE45 4.4 29.6 1.0
CE1 C:PHE55 4.4 41.0 1.0
C05 C:98T703 4.4 39.4 1.0
CD1 A:LEU78 4.5 50.3 1.0
CB A:VAL71 4.5 34.2 1.0
CG A:LEU78 4.5 61.9 1.0
CG2 C:THR51 4.5 37.4 1.0
CD1 A:LEU91 4.6 29.6 1.0
CG2 A:THR87 4.6 35.4 1.0
CD2 A:LEU91 4.7 33.3 1.0
CB A:ILE45 4.8 28.1 1.0
C06 C:98T703 4.9 52.8 1.0
CZ C:PHE55 4.9 36.5 1.0
CG A:LEU91 5.0 33.8 1.0

Iodine binding site 3 out of 6 in 7nnw

Go back to Iodine Binding Sites List in 7nnw
Iodine binding site 3 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:I704

b:94.6
occ:1.00
 I11 C:98T704 0.0 94.6 1.0
C10 C:98T704 2.1 55.9 1.0
C08 C:98T704 3.0 60.2 1.0
C12 C:98T704 3.1 50.5 1.0
O09 C:98T704 3.2 59.4 1.0
CD1 C:LEU78 3.6 60.3 1.0
CD1 C:ILE45 3.8 35.2 1.0
CG1 C:ILE45 4.1 29.7 1.0
CG2 B:THR51 4.2 49.7 1.0
CE1 B:PHE55 4.3 48.8 1.0
CG2 C:ILE45 4.3 33.4 1.0
CD2 C:LEU78 4.3 50.5 1.0
CG2 C:VAL71 4.3 38.8 1.0
C07 C:98T704 4.3 54.8 1.0
CG C:LEU78 4.4 52.2 1.0
C05 C:98T704 4.4 49.4 1.0
CD2 C:LEU91 4.5 41.9 1.0
CD1 C:LEU91 4.5 37.3 1.0
CG2 C:THR87 4.6 43.4 1.0
CZ B:PHE55 4.7 41.6 1.0
CG1 C:VAL71 4.8 41.9 1.0
CB C:VAL71 4.8 36.4 1.0
CG C:LEU91 4.8 37.0 1.0
CB C:ILE45 4.9 31.6 1.0
C06 C:98T704 4.9 56.9 1.0

Iodine binding site 4 out of 6 in 7nnw

Go back to Iodine Binding Sites List in 7nnw
Iodine binding site 4 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:I502

b:72.5
occ:1.00
 I11 D:98T502 0.0 72.5 1.0
C10 D:98T502 2.1 47.5 1.0
C08 D:98T502 3.0 53.0 1.0
O09 D:98T502 3.1 52.9 1.0
C12 D:98T502 3.2 45.7 1.0
CD1 E:ILE45 3.6 31.8 1.0
CD2 E:LEU78 3.9 61.4 1.0
CG1 E:ILE45 3.9 30.9 1.0
C07 D:98T502 4.3 51.7 1.0
CG2 E:VAL71 4.3 36.7 1.0
CD1 E:LEU78 4.4 54.9 1.0
CG1 E:VAL71 4.4 39.8 1.0
CG E:LEU78 4.4 59.2 1.0
CG2 D:THR51 4.5 42.3 1.0
CE1 D:PHE55 4.5 36.5 1.0
C05 D:98T502 4.5 43.8 1.0
CG2 E:ILE45 4.5 27.5 1.0
CD1 E:LEU91 4.5 35.4 1.0
CB E:VAL71 4.6 36.6 1.0
CG2 E:THR87 4.7 42.4 1.0
CD2 E:LEU91 4.8 36.3 1.0
CB E:ILE45 4.9 28.3 1.0
C06 D:98T502 4.9 47.5 1.0
CZ D:PHE55 4.9 31.2 1.0
CG E:LEU91 5.0 32.7 1.0

Iodine binding site 5 out of 6 in 7nnw

Go back to Iodine Binding Sites List in 7nnw
Iodine binding site 5 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:I503

b:101.5
occ:1.00
 I11 D:98T503 0.0 101.5 1.0
C10 D:98T503 2.1 57.3 1.0
O D:HOH805 2.8 52.2 1.0
C08 D:98T503 3.0 60.0 1.0
C12 D:98T503 3.0 48.2 1.0
O09 D:98T503 3.1 52.2 1.0
CD1 D:ILE45 3.7 40.3 1.0
CD1 D:LEU78 3.8 61.5 1.0
CG1 D:ILE45 4.0 40.3 1.0
CG2 D:THR87 4.3 47.3 1.0
CD2 D:LEU91 4.3 38.0 1.0
C07 D:98T503 4.3 54.2 1.0
C05 D:98T503 4.4 40.0 1.0
CG2 D:VAL71 4.4 40.1 1.0
CD1 D:LEU91 4.4 33.8 1.0
CG2 F:THR51 4.5 44.1 1.0
CE1 F:PHE55 4.5 41.8 1.0
CG2 D:ILE45 4.5 36.9 1.0
CG D:LEU91 4.7 36.5 1.0
CG D:LEU78 4.8 56.2 1.0
CB D:VAL71 4.8 44.0 1.0
C06 D:98T503 4.8 54.9 1.0
CG1 D:VAL71 4.9 46.7 1.0
CB D:ILE45 4.9 34.6 1.0
CD2 D:LEU78 4.9 59.9 1.0

Iodine binding site 6 out of 6 in 7nnw

Go back to Iodine Binding Sites List in 7nnw
Iodine binding site 6 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with Methyl 4-Hydroxy-3-Iodobenzoate. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:I402

b:86.4
occ:1.00
 I11 E:98T402 0.0 86.4 1.0
C10 E:98T402 2.1 45.0 1.0
C08 E:98T402 3.0 50.9 1.0
C12 E:98T402 3.1 39.2 1.0
O09 E:98T402 3.2 59.4 1.0
CD1 F:LEU78 3.5 61.7 1.0
CD1 F:ILE45 3.8 31.3 1.0
CG1 F:ILE45 4.0 31.0 1.0
CG2 F:VAL71 4.2 37.1 1.0
CG F:LEU78 4.4 53.8 1.0
C07 E:98T402 4.4 53.9 1.0
CD2 F:LEU78 4.4 45.9 1.0
C05 E:98T402 4.5 36.7 1.0
CG2 F:ILE45 4.5 30.8 1.0
CG2 E:THR51 4.5 37.3 1.0
CG1 F:VAL71 4.5 39.6 1.0
CE2 E:PHE55 4.6 40.5 1.0
CB F:VAL71 4.6 35.5 1.0
CD2 F:LEU91 4.6 31.2 1.0
CD1 F:LEU91 4.6 28.3 1.0
CG2 F:THR87 4.7 39.2 1.0
CB F:ILE45 4.9 28.4 1.0
C06 E:98T402 4.9 50.9 1.0
CG F:LEU91 5.0 28.9 1.0

Reference:

P.Gupta, S.E.Thomas, S.A.Zaidan, M.A.Pasillas, J.Cory-Wright, V.Sebastian-Perez, A.Burgess, E.Cattermole, C.Meghir, C.Abell, A.G.Coyne, W.R.Jacobs, T.L.Blundell, S.Tiwari, V.Mendes. A Fragment-Based Approach to Assess the Ligandability of Argb, Argc, Argd and Argf in the L-Arginine Biosynthetic Pathway of Mycobacterium Tuberculosis Comput Struct Biotechnol J V. 19 3491 2021.
ISSN: ESSN 2001-0370
DOI: 10.1016/J.CSBJ.2021.06.006
Page generated: Mon Aug 12 01:49:32 2024

Last articles

Cl in 2PDQ
Cl in 2PDU
Cl in 2PDP
Cl in 2PDN
Cl in 2PDJ
Cl in 2PDH
Cl in 2PDG
Cl in 2PDC
Cl in 2PBL
Cl in 2PBJ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy