Iron in PDB 6rq8: CYP121 in Complex with 3-Iodo Dicyclotyrosine

Enzymatic activity of CYP121 in Complex with 3-Iodo Dicyclotyrosine

All present enzymatic activity of CYP121 in Complex with 3-Iodo Dicyclotyrosine:
1.14.19.70;

Protein crystallography data

The structure of CYP121 in Complex with 3-Iodo Dicyclotyrosine, PDB code: 6rq8 was solved by H.Poddar, C.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.47 / 1.41
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 77.770, 77.770, 263.870, 90.00, 90.00, 120.00
R / Rfree (%) 16.1 / 18

Other elements in 6rq8:

The structure of CYP121 in Complex with 3-Iodo Dicyclotyrosine also contains other interesting chemical elements:

Iodine (I) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the CYP121 in Complex with 3-Iodo Dicyclotyrosine (pdb code 6rq8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the CYP121 in Complex with 3-Iodo Dicyclotyrosine, PDB code: 6rq8:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6rq8

Go back to Iron Binding Sites List in 6rq8
Iron binding site 1 out of 2 in the CYP121 in Complex with 3-Iodo Dicyclotyrosine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of CYP121 in Complex with 3-Iodo Dicyclotyrosine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe402

b:8.3
occ:0.62
FE A:HEM402 0.0 8.3 0.6
FE A:HEM402 0.1 11.5 0.4
ND A:HEM402 2.0 7.8 0.6
ND A:HEM402 2.0 7.0 0.4
NA A:HEM402 2.0 8.4 0.4
NA A:HEM402 2.1 7.2 0.6
NB A:HEM402 2.1 8.0 0.4
NC A:HEM402 2.1 8.3 0.4
NB A:HEM402 2.1 8.1 0.6
NC A:HEM402 2.1 9.0 0.6
SG A:CYS345 2.4 9.7 1.0
C4D A:HEM402 3.0 8.6 0.6
C1D A:HEM402 3.0 9.6 0.6
C4D A:HEM402 3.0 8.4 0.4
C4B A:HEM402 3.0 7.8 0.6
C1D A:HEM402 3.0 8.2 0.4
C1A A:HEM402 3.0 8.8 0.4
C4B A:HEM402 3.0 9.4 0.4
C1B A:HEM402 3.0 9.6 0.4
C4A A:HEM402 3.0 10.1 0.4
C1A A:HEM402 3.0 8.7 0.6
C4C A:HEM402 3.0 9.7 0.6
C4C A:HEM402 3.1 7.8 0.4
C1B A:HEM402 3.1 7.9 0.6
C1C A:HEM402 3.1 8.1 0.4
C1C A:HEM402 3.1 9.6 0.6
C4A A:HEM402 3.1 8.2 0.6
CB A:CYS345 3.4 11.6 1.0
CHC A:HEM402 3.4 9.1 0.6
CHA A:HEM402 3.4 9.2 0.4
CHA A:HEM402 3.4 8.9 0.6
CHC A:HEM402 3.4 9.0 0.4
CHD A:HEM402 3.4 8.9 0.6
CHB A:HEM402 3.4 8.7 0.4
CHD A:HEM402 3.4 8.4 0.4
CHB A:HEM402 3.5 8.3 0.6
CA A:CYS345 4.1 7.5 1.0
C2A A:HEM402 4.2 10.3 0.4
C3A A:HEM402 4.2 11.5 0.4
C3D A:HEM402 4.2 10.4 0.6
C2D A:HEM402 4.2 11.6 0.6
C3C A:HEM402 4.2 9.7 0.6
I25 A:KEH403 4.2 15.5 1.0
C3C A:HEM402 4.2 8.8 0.4
C2B A:HEM402 4.2 9.7 0.4
C3B A:HEM402 4.3 8.8 0.6
C2C A:HEM402 4.3 10.2 0.6
C2A A:HEM402 4.3 8.8 0.6
C2C A:HEM402 4.3 8.6 0.4
C3D A:HEM402 4.3 9.2 0.4
C3B A:HEM402 4.3 11.0 0.4
C2D A:HEM402 4.3 9.0 0.4
C3A A:HEM402 4.3 9.1 0.6
C2B A:HEM402 4.3 8.7 0.6
OG A:SER237 4.6 8.7 1.0
CD A:PRO346 4.7 10.5 1.0
C A:CYS345 4.9 10.1 1.0
CB A:SER237 4.9 8.8 1.0
N A:GLY347 4.9 11.0 1.0
N A:PRO346 5.0 9.3 1.0

Iron binding site 2 out of 2 in 6rq8

Go back to Iron Binding Sites List in 6rq8
Iron binding site 2 out of 2 in the CYP121 in Complex with 3-Iodo Dicyclotyrosine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of CYP121 in Complex with 3-Iodo Dicyclotyrosine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe402

b:11.5
occ:0.38
FE A:HEM402 0.0 11.5 0.4
FE A:HEM402 0.1 8.3 0.6
ND A:HEM402 2.0 7.0 0.4
ND A:HEM402 2.0 7.8 0.6
NA A:HEM402 2.0 8.4 0.4
NA A:HEM402 2.0 7.2 0.6
NC A:HEM402 2.1 8.3 0.4
NB A:HEM402 2.1 8.1 0.6
NB A:HEM402 2.1 8.0 0.4
NC A:HEM402 2.1 9.0 0.6
SG A:CYS345 2.4 9.7 1.0
C4D A:HEM402 3.0 8.6 0.6
C4D A:HEM402 3.0 8.4 0.4
C1D A:HEM402 3.0 9.6 0.6
C1D A:HEM402 3.0 8.2 0.4
C1A A:HEM402 3.0 8.8 0.4
C4B A:HEM402 3.0 7.8 0.6
C1A A:HEM402 3.0 8.7 0.6
C4C A:HEM402 3.0 7.8 0.4
C4B A:HEM402 3.0 9.4 0.4
C4A A:HEM402 3.0 10.1 0.4
C1B A:HEM402 3.1 9.6 0.4
C1B A:HEM402 3.1 7.9 0.6
C4C A:HEM402 3.1 9.7 0.6
C4A A:HEM402 3.1 8.2 0.6
C1C A:HEM402 3.1 8.1 0.4
C1C A:HEM402 3.1 9.6 0.6
CHA A:HEM402 3.4 9.2 0.4
CHA A:HEM402 3.4 8.9 0.6
CHC A:HEM402 3.4 9.1 0.6
CB A:CYS345 3.4 11.6 1.0
CHD A:HEM402 3.4 8.4 0.4
CHD A:HEM402 3.4 8.9 0.6
CHC A:HEM402 3.4 9.0 0.4
CHB A:HEM402 3.4 8.7 0.4
CHB A:HEM402 3.4 8.3 0.6
CA A:CYS345 4.1 7.5 1.0
I25 A:KEH403 4.2 15.5 1.0
C2A A:HEM402 4.2 10.3 0.4
C3D A:HEM402 4.2 10.4 0.6
C3A A:HEM402 4.2 11.5 0.4
C2D A:HEM402 4.2 11.6 0.6
C3C A:HEM402 4.2 8.8 0.4
C2A A:HEM402 4.2 8.8 0.6
C3D A:HEM402 4.2 9.2 0.4
C3C A:HEM402 4.2 9.7 0.6
C2D A:HEM402 4.2 9.0 0.4
C3B A:HEM402 4.2 8.8 0.6
C3A A:HEM402 4.2 9.1 0.6
C2C A:HEM402 4.3 8.6 0.4
C2B A:HEM402 4.3 8.7 0.6
C2B A:HEM402 4.3 9.7 0.4
C2C A:HEM402 4.3 10.2 0.6
C3B A:HEM402 4.3 11.0 0.4
OG A:SER237 4.6 8.7 1.0
CD A:PRO346 4.7 10.5 1.0
CB A:SER237 4.8 8.8 1.0
C A:CYS345 4.9 10.1 1.0
N A:GLY347 5.0 11.0 1.0

Reference:

S.Rajput, K.J.Mclean, H.Poddar, I.R.Selvam, G.Nagalingam, J.A.Triccas, C.W.Levy, A.W.Munro, C.A.Hutton. Structure-Activity Relationships Ofcyclo(L-Tyrosyl-L-Tyrosine) Derivatives Binding Tomycobacterium TUBERCULOSISCYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem. V. 62 9792 2019.
ISSN: ISSN 0022-2623
PubMed: 31618032
DOI: 10.1021/ACS.JMEDCHEM.9B01199
Page generated: Sun Dec 13 17:03:02 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