Atomistry » Iron » PDB 6soq-6tjr » 6t0j
Atomistry »
  Iron »
    PDB 6soq-6tjr »
      6t0j »

Iron in PDB 6t0j: Crystal Structure of CYP124 in Complex with SQ109

Enzymatic activity of Crystal Structure of CYP124 in Complex with SQ109

All present enzymatic activity of Crystal Structure of CYP124 in Complex with SQ109:
1.14.15.14; 1.14.15.28;

Protein crystallography data

The structure of Crystal Structure of CYP124 in Complex with SQ109, PDB code: 6t0j was solved by S.Bukhdruker, E.Marin, T.Varaksa, A.Gilep, N.Strushkevich, V.Borshchevskiy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.54 / 1.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.540, 75.110, 56.590, 90.00, 106.84, 90.00
R / Rfree (%) 14.8 / 18.3

Other elements in 6t0j:

The structure of Crystal Structure of CYP124 in Complex with SQ109 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of CYP124 in Complex with SQ109 (pdb code 6t0j). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of CYP124 in Complex with SQ109, PDB code: 6t0j:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6t0j

Go back to Iron Binding Sites List in 6t0j
Iron binding site 1 out of 2 in the Crystal Structure of CYP124 in Complex with SQ109


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of CYP124 in Complex with SQ109 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:9.0
occ:0.65
 FE A:HEM501 0.0 9.0 0.7
FE A:HEM501 0.1 9.8 0.3
ND A:HEM501 2.0 9.1 0.7
NA A:HEM501 2.0 9.8 0.3
NA A:HEM501 2.0 8.7 0.7
NB A:HEM501 2.0 8.4 0.7
NB A:HEM501 2.0 9.7 0.3
NC A:HEM501 2.1 9.4 0.7
ND A:HEM501 2.1 10.1 0.3
NC A:HEM501 2.1 10.1 0.3
SG A:CYS379 2.4 9.7 1.0
C4A A:HEM501 3.0 9.5 0.3
C1B A:HEM501 3.0 9.6 0.3
C1D A:HEM501 3.0 8.8 0.7
C1A A:HEM501 3.1 9.3 0.3
C1B A:HEM501 3.1 8.7 0.7
C4B A:HEM501 3.1 8.1 0.7
C4C A:HEM501 3.1 8.7 0.7
C4A A:HEM501 3.1 8.4 0.7
C1A A:HEM501 3.1 7.8 0.7
C4D A:HEM501 3.1 9.5 0.7
C1C A:HEM501 3.1 8.4 0.7
C4B A:HEM501 3.1 9.5 0.3
C4D A:HEM501 3.1 10.2 0.3
C1D A:HEM501 3.1 10.0 0.3
C1C A:HEM501 3.1 9.5 0.3
C4C A:HEM501 3.2 9.7 0.3
CB A:CYS379 3.4 9.8 1.0
CHB A:HEM501 3.4 9.6 0.3
CHD A:HEM501 3.4 8.9 0.7
CHB A:HEM501 3.5 8.6 0.7
CHA A:HEM501 3.5 9.0 0.7
CHC A:HEM501 3.5 8.3 0.7
CHA A:HEM501 3.5 9.6 0.3
CHC A:HEM501 3.5 9.7 0.3
CHD A:HEM501 3.5 10.0 0.3
CA A:CYS379 4.0 9.6 1.0
CAA A:RWZ502 4.0 12.6 0.7
CAA A:RWZ502 4.0 11.4 0.3
C3A A:HEM501 4.2 10.0 0.3
C2B A:HEM501 4.2 9.6 0.3
C2A A:HEM501 4.3 9.7 0.3
C3B A:HEM501 4.3 9.8 0.3
C3B A:HEM501 4.3 8.4 0.7
C2D A:HEM501 4.3 9.6 0.7
C2B A:HEM501 4.3 8.6 0.7
C3D A:HEM501 4.3 9.2 0.7
C2C A:HEM501 4.3 8.2 0.7
C2A A:HEM501 4.3 8.0 0.7
C3C A:HEM501 4.3 8.5 0.7
C3A A:HEM501 4.3 8.6 0.7
C3D A:HEM501 4.3 10.5 0.3
C2D A:HEM501 4.3 10.5 0.3
C2C A:HEM501 4.4 9.6 0.3
C3C A:HEM501 4.4 9.6 0.3
N A:GLY381 4.5 9.3 1.0
N A:LEU380 4.6 9.0 1.0
C A:CYS379 4.6 10.2 1.0
CA A:GLY381 4.9 9.1 1.0
CB A:ALA267 4.9 11.2 1.0

Iron binding site 2 out of 2 in 6t0j

Go back to Iron Binding Sites List in 6t0j
Iron binding site 2 out of 2 in the Crystal Structure of CYP124 in Complex with SQ109


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of CYP124 in Complex with SQ109 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:9.8
occ:0.35
 FE A:HEM501 0.0 9.8 0.3
FE A:HEM501 0.1 9.0 0.7
ND A:HEM501 2.0 9.1 0.7
NC A:HEM501 2.0 9.4 0.7
ND A:HEM501 2.0 10.1 0.3
NB A:HEM501 2.1 9.7 0.3
NA A:HEM501 2.1 9.8 0.3
NB A:HEM501 2.1 8.4 0.7
NC A:HEM501 2.1 10.1 0.3
NA A:HEM501 2.1 8.7 0.7
SG A:CYS379 2.5 9.7 1.0
C1D A:HEM501 3.0 8.8 0.7
C4C A:HEM501 3.0 8.7 0.7
C1C A:HEM501 3.0 8.4 0.7
C1D A:HEM501 3.0 10.0 0.3
C1B A:HEM501 3.0 9.6 0.3
C4A A:HEM501 3.1 9.5 0.3
C4D A:HEM501 3.1 9.5 0.7
C4B A:HEM501 3.1 8.1 0.7
C4D A:HEM501 3.1 10.2 0.3
C4C A:HEM501 3.1 9.7 0.3
C4B A:HEM501 3.1 9.5 0.3
C1A A:HEM501 3.1 9.3 0.3
C1C A:HEM501 3.1 9.5 0.3
C1B A:HEM501 3.1 8.7 0.7
C1A A:HEM501 3.1 7.8 0.7
C4A A:HEM501 3.1 8.4 0.7
CHD A:HEM501 3.3 8.9 0.7
CHB A:HEM501 3.4 9.6 0.3
CHD A:HEM501 3.4 10.0 0.3
CHC A:HEM501 3.4 8.3 0.7
CHA A:HEM501 3.5 9.6 0.3
CHC A:HEM501 3.5 9.7 0.3
CHA A:HEM501 3.5 9.0 0.7
CB A:CYS379 3.5 9.8 1.0
CHB A:HEM501 3.5 8.6 0.7
CAA A:RWZ502 3.9 12.6 0.7
CAA A:RWZ502 4.0 11.4 0.3
CA A:CYS379 4.1 9.6 1.0
C2D A:HEM501 4.2 9.6 0.7
C3C A:HEM501 4.2 8.5 0.7
C2C A:HEM501 4.2 8.2 0.7
C3D A:HEM501 4.3 9.2 0.7
C2D A:HEM501 4.3 10.5 0.3
C2B A:HEM501 4.3 9.6 0.3
C3D A:HEM501 4.3 10.5 0.3
C3B A:HEM501 4.3 9.8 0.3
C3A A:HEM501 4.3 10.0 0.3
C3B A:HEM501 4.3 8.4 0.7
C2A A:HEM501 4.3 9.7 0.3
C3C A:HEM501 4.3 9.6 0.3
C2C A:HEM501 4.3 9.6 0.3
C2B A:HEM501 4.3 8.6 0.7
C2A A:HEM501 4.3 8.0 0.7
C3A A:HEM501 4.4 8.6 0.7
N A:GLY381 4.5 9.3 1.0
N A:LEU380 4.6 9.0 1.0
C A:CYS379 4.7 10.2 1.0
CB A:ALA267 4.8 11.2 1.0
CA A:GLY381 4.9 9.1 1.0

Reference:

S.Bukhdruker, T.Varaksa, I.Grabovec, E.Marin, P.Shabunya, M.Kadukova, S.Grudinin, A.Kavaleuski, A.Gusach, A.Gilep, V.Borshchevskiy, N.Strushkevich. Hydroxylation of Antitubercular Drug Candidate, SQ109, By Mycobacterial Cytochrome P450. Int J Mol Sci V. 21 2020.
ISSN: ESSN 1422-0067
PubMed: 33081390
DOI: 10.3390/IJMS21207683
Page generated: Sun Dec 13 17:08:36 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy