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Iron in PDB 7lhs: Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps

Enzymatic activity of Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps

All present enzymatic activity of Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps:
1.8.4.8;

Protein crystallography data

The structure of Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps, PDB code: 7lhs was solved by P.R.Feliciano, C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.34 / 3.11
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 77.502, 77.502, 205.31, 90, 90, 90
R / Rfree (%) 21.9 / 26.4

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps (pdb code 7lhs). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps, PDB code: 7lhs:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 7lhs

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Iron binding site 1 out of 8 in the Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps


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 Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:109.5
occ:1.00
 FE1 A:SF4301 0.0 109.5 1.0
SG A:CYS223 2.3 127.7 1.0
S4 A:SF4301 2.3 106.0 1.0
S3 A:SF4301 2.3 107.9 1.0
S2 A:SF4301 2.3 129.3 1.0
FE4 A:SF4301 2.7 136.9 1.0
FE3 A:SF4301 2.7 122.7 1.0
FE2 A:SF4301 2.7 121.5 1.0
CB A:CYS223 3.0 126.4 1.0
S1 A:SF4301 3.9 113.8 1.0
OG1 A:THR90 4.1 102.4 1.0
CA A:CYS223 4.4 118.7 1.0
CD A:LYS145 4.6 109.5 1.0
CB A:THR90 4.6 107.6 1.0
CG2 A:THR90 4.7 105.6 1.0
SG A:CYS226 4.7 114.3 1.0
CB A:TYR92 4.8 114.1 1.0
N A:CYS223 4.8 110.7 1.0
SG A:CYS141 4.9 105.2 1.0
SG A:CYS140 4.9 104.7 1.0
CD2 A:TYR92 4.9 133.0 1.0
CB A:CYS226 5.0 111.3 1.0

Iron binding site 2 out of 8 in 7lhs

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Iron binding site 2 out of 8 in the Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps


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 Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:121.5
occ:1.00
 FE2 A:SF4301 0.0 121.5 1.0
SG A:CYS141 2.3 105.2 1.0
S3 A:SF4301 2.3 107.9 1.0
S4 A:SF4301 2.3 106.0 1.0
S1 A:SF4301 2.3 113.8 1.0
FE3 A:SF4301 2.7 122.7 1.0
FE4 A:SF4301 2.7 136.9 1.0
FE1 A:SF4301 2.7 109.5 1.0
CB A:CYS141 3.5 88.0 1.0
CA A:CYS141 3.5 88.0 1.0
N A:CYS141 3.8 84.0 1.0
S2 A:SF4301 3.9 129.3 1.0
CD A:LYS145 4.0 109.5 1.0
C A:CYS140 4.4 92.1 1.0
O A:PRO137 4.5 140.1 1.0
SG A:CYS140 4.7 104.7 1.0
SG A:CYS226 4.7 114.3 1.0
O A:CYS140 4.7 81.0 1.0
CG A:LYS145 4.7 111.4 1.0
CB A:CYS140 4.8 121.0 1.0
SG A:CYS223 4.8 127.7 1.0
NZ A:LYS145 4.8 109.0 1.0
CE A:LYS145 4.9 116.5 1.0
C A:CYS141 5.0 104.4 1.0

Iron binding site 3 out of 8 in 7lhs

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Iron binding site 3 out of 8 in the Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:122.7
occ:1.00
 FE3 A:SF4301 0.0 122.7 1.0
SG A:CYS140 2.3 104.7 1.0
S2 A:SF4301 2.3 129.3 1.0
S1 A:SF4301 2.3 113.8 1.0
S4 A:SF4301 2.3 106.0 1.0
FE2 A:SF4301 2.7 121.5 1.0
FE1 A:SF4301 2.7 109.5 1.0
FE4 A:SF4301 2.7 136.9 1.0
CB A:CYS140 3.2 121.0 1.0
S3 A:SF4301 3.9 107.9 1.0
C A:CYS140 3.9 92.1 1.0
N A:CYS141 4.1 84.0 1.0
O A:CYS140 4.1 81.0 1.0
CA A:CYS140 4.1 112.7 1.0
CB A:PHE133 4.3 127.6 1.0
CA A:CYS141 4.6 88.0 1.0
CD A:ARG144 4.7 97.9 1.0
SG A:CYS141 4.7 105.2 1.0
CA A:PHE133 4.8 130.2 1.0
SG A:CYS223 4.9 127.7 1.0
SG A:CYS226 4.9 114.3 1.0
CD2 A:TYR92 4.9 133.0 1.0
CE2 A:TYR92 5.0 130.6 1.0
CG A:ARG144 5.0 101.6 1.0

Iron binding site 4 out of 8 in 7lhs

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Iron binding site 4 out of 8 in the Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:136.9
occ:1.00
 FE4 A:SF4301 0.0 136.9 1.0
SG A:CYS226 2.3 114.3 1.0
S1 A:SF4301 2.3 113.8 1.0
S3 A:SF4301 2.3 107.9 1.0
S2 A:SF4301 2.3 129.3 1.0
FE1 A:SF4301 2.7 109.5 1.0
FE2 A:SF4301 2.7 121.5 1.0
FE3 A:SF4301 2.7 122.7 1.0
CB A:CYS226 3.3 111.3 1.0
CB A:PHE133 3.8 127.6 1.0
S4 A:SF4301 3.9 106.0 1.0
CB A:CYS223 4.3 126.4 1.0
CA A:CYS226 4.6 123.0 1.0
SG A:CYS223 4.6 127.7 1.0
SG A:CYS141 4.7 105.2 1.0
N A:CYS226 4.7 127.3 1.0
SG A:CYS140 4.7 104.7 1.0
CG A:PHE133 4.8 137.9 1.0
CA A:PHE133 4.8 130.2 1.0

Iron binding site 5 out of 8 in 7lhs

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Iron binding site 5 out of 8 in the Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe301

b:113.3
occ:1.00
 FE1 B:SF4301 0.0 113.3 1.0
SG B:CYS223 2.3 109.9 1.0
S4 B:SF4301 2.3 112.7 1.0
S3 B:SF4301 2.3 127.4 1.0
S2 B:SF4301 2.3 101.8 1.0
FE2 B:SF4301 2.7 98.3 1.0
FE3 B:SF4301 2.7 107.4 1.0
FE4 B:SF4301 2.7 99.3 1.0
CB B:CYS223 2.9 89.1 1.0
S1 B:SF4301 3.9 92.4 1.0
OG1 B:THR90 4.1 82.1 1.0
CE B:LYS145 4.3 117.2 1.0
CA B:CYS223 4.4 78.8 1.0
CB B:THR90 4.6 85.2 1.0
CG2 B:THR90 4.7 82.1 1.0
SG B:CYS226 4.7 94.1 1.0
CD2 B:TYR92 4.8 107.8 1.0
CB B:TYR92 4.8 104.3 1.0
N B:CYS223 4.8 76.5 1.0
CD B:LYS145 4.8 101.2 1.0
NZ B:LYS145 4.8 121.3 1.0
SG B:CYS141 4.8 103.4 1.0
SG B:CYS140 4.9 109.9 1.0
CB B:CYS226 4.9 86.6 1.0

Iron binding site 6 out of 8 in 7lhs

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Iron binding site 6 out of 8 in the Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe301

b:98.3
occ:1.00
 FE2 B:SF4301 0.0 98.3 1.0
SG B:CYS226 2.3 94.1 1.0
S1 B:SF4301 2.3 92.4 1.0
S3 B:SF4301 2.3 127.4 1.0
S4 B:SF4301 2.3 112.7 1.0
FE1 B:SF4301 2.7 113.3 1.0
FE3 B:SF4301 2.7 107.4 1.0
FE4 B:SF4301 2.7 99.3 1.0
CB B:CYS226 3.2 86.6 1.0
S2 B:SF4301 3.9 101.8 1.0
CB B:PHE133 3.9 117.8 1.0
CB B:CYS223 4.3 89.1 1.0
CA B:CYS226 4.5 98.6 1.0
SG B:CYS223 4.6 109.9 1.0
N B:CYS226 4.7 107.5 1.0
SG B:CYS141 4.7 103.4 1.0
SG B:CYS140 4.7 109.9 1.0
CG B:PHE133 4.9 111.3 1.0
CG B:PRO225 4.9 84.8 1.0
CA B:PHE133 4.9 113.4 1.0

Iron binding site 7 out of 8 in 7lhs

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Iron binding site 7 out of 8 in the Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe301

b:107.4
occ:1.00
 FE3 B:SF4301 0.0 107.4 1.0
SG B:CYS141 2.3 103.4 1.0
S1 B:SF4301 2.3 92.4 1.0
S4 B:SF4301 2.3 112.7 1.0
S2 B:SF4301 2.3 101.8 1.0
FE4 B:SF4301 2.7 99.3 1.0
FE2 B:SF4301 2.7 98.3 1.0
FE1 B:SF4301 2.7 113.3 1.0
CB B:CYS141 3.5 105.6 1.0
CA B:CYS141 3.5 105.5 1.0
N B:CYS141 3.8 110.2 1.0
S3 B:SF4301 3.9 127.4 1.0
C B:CYS140 4.4 116.2 1.0
CD B:LYS145 4.4 101.2 1.0
O B:PRO137 4.5 102.7 1.0
SG B:CYS140 4.6 109.9 1.0
CE B:LYS145 4.7 117.2 1.0
SG B:CYS226 4.7 94.1 1.0
O B:CYS140 4.8 116.2 1.0
SG B:CYS223 4.8 109.9 1.0
CB B:CYS140 4.8 126.0 1.0
C B:CYS141 5.0 113.0 1.0
CG B:LYS145 5.0 97.7 1.0

Iron binding site 8 out of 8 in 7lhs

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Iron binding site 8 out of 8 in the Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis in A Complex with Substrate Aps within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe301

b:99.3
occ:1.00
 FE4 B:SF4301 0.0 99.3 1.0
SG B:CYS140 2.3 109.9 1.0
S1 B:SF4301 2.3 92.4 1.0
S3 B:SF4301 2.3 127.4 1.0
S2 B:SF4301 2.3 101.8 1.0
FE3 B:SF4301 2.7 107.4 1.0
FE2 B:SF4301 2.7 98.3 1.0
FE1 B:SF4301 2.7 113.3 1.0
CB B:CYS140 3.3 126.0 1.0
S4 B:SF4301 3.9 112.7 1.0
C B:CYS140 3.9 116.2 1.0
N B:CYS141 4.1 110.2 1.0
O B:CYS140 4.2 116.2 1.0
CA B:CYS140 4.2 122.8 1.0
CB B:PHE133 4.2 117.8 1.0
CD2 B:TYR92 4.5 107.8 1.0
CA B:CYS141 4.6 105.5 1.0
CD B:ARG144 4.6 86.7 1.0
CE2 B:TYR92 4.7 108.1 1.0
SG B:CYS141 4.7 103.4 1.0
SG B:CYS226 4.8 94.1 1.0
CA B:PHE133 4.9 113.4 1.0
SG B:CYS223 4.9 109.9 1.0
CG B:ARG144 4.9 77.2 1.0

Reference:

P.R.Feliciano, K.S.Carroll, C.L.Drennan. Crystal Structure of the [4FE-4S] Cluster-Containing Adenosine-5'-Phosphosulfate Reductase From Mycobacterium Tuberculosis . Acs Omega V. 6 13756 2021.
ISSN: ESSN 2470-1343
PubMed: 34095667
DOI: 10.1021/ACSOMEGA.1C01043
Page generated: Thu Aug 8 06:58:43 2024

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