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Iron in PDB 8cwr: Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3

Enzymatic activity of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3

All present enzymatic activity of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3:
2.7.7.6;

Protein crystallography data

The structure of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3, PDB code: 8cwr was solved by T.Wan, L.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.87 / 1.50
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 120.809, 120.809, 31.758, 90, 90, 120
R / Rfree (%) 18.3 / 21.2

Other elements in 8cwr:

The structure of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3 also contains other interesting chemical elements:

Nickel (Ni) 3 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3 (pdb code 8cwr). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3, PDB code: 8cwr:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 8cwr

Go back to Iron Binding Sites List in 8cwr
Iron binding site 1 out of 4 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe101

b:35.1
occ:1.00
 FE1 A:SF4101 0.0 35.1 1.0
S2 A:SF4101 2.2 31.6 1.0
S3 A:SF4101 2.3 35.0 1.0
SG A:CYS53 2.3 39.5 1.0
S4 A:SF4101 2.3 34.2 1.0
FE4 A:SF4101 2.7 33.2 1.0
FE3 A:SF4101 2.7 31.8 1.0
FE2 A:SF4101 2.8 36.2 1.0
CB A:CYS53 3.3 41.0 1.0
CA A:CYS53 3.6 42.1 1.0
S1 A:SF4101 3.9 33.0 1.0
N A:CYS53 4.1 45.9 1.0
N A:GLY77 4.2 29.6 1.0
CE2 A:PHE31 4.2 38.2 1.0
N A:GLY78 4.5 34.9 1.0
SG A:CYS62 4.7 29.2 1.0
CB A:CYS56 4.7 48.2 1.0
SG A:CYS23 4.8 34.6 1.0
CA A:GLY77 4.8 35.4 1.0
SG A:CYS56 4.8 40.2 1.0
C A:CYS53 4.9 48.2 1.0
CZ A:PHE31 4.9 37.8 1.0
C A:MET52 5.0 52.8 1.0

Iron binding site 2 out of 4 in 8cwr

Go back to Iron Binding Sites List in 8cwr
Iron binding site 2 out of 4 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe101

b:36.2
occ:1.00
 FE2 A:SF4101 0.0 36.2 1.0
S1 A:SF4101 2.3 33.0 1.0
S4 A:SF4101 2.3 34.2 1.0
S3 A:SF4101 2.3 35.0 1.0
SG A:CYS56 2.3 40.2 1.0
FE3 A:SF4101 2.7 31.8 1.0
FE4 A:SF4101 2.7 33.2 1.0
FE1 A:SF4101 2.8 35.1 1.0
CB A:CYS56 3.0 48.2 1.0
S2 A:SF4101 3.9 31.6 1.0
N A:LEU22 4.1 41.7 1.0
CG2 A:VAL58 4.3 37.9 1.0
CA A:GLY21 4.3 38.3 1.0
CA A:CYS56 4.5 53.9 1.0
CA A:CYS53 4.7 42.1 1.0
SG A:CYS23 4.7 34.6 1.0
C A:GLY21 4.7 40.7 1.0
N A:ILE59 4.7 43.9 1.0
CA A:ILE59 4.8 45.4 1.0
CB A:CYS62 4.8 35.7 1.0
SG A:CYS62 4.8 29.2 1.0
SG A:CYS53 4.8 39.5 1.0
C A:VAL58 4.9 39.9 1.0
CB A:LEU22 4.9 46.4 1.0
N A:CYS23 5.0 41.9 1.0

Iron binding site 3 out of 4 in 8cwr

Go back to Iron Binding Sites List in 8cwr
Iron binding site 3 out of 4 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe101

b:31.8
occ:1.00
 FE3 A:SF4101 0.0 31.8 1.0
S1 A:SF4101 2.2 33.0 1.0
S4 A:SF4101 2.3 34.2 1.0
S2 A:SF4101 2.3 31.6 1.0
SG A:CYS62 2.3 29.2 1.0
FE2 A:SF4101 2.7 36.2 1.0
FE4 A:SF4101 2.7 33.2 1.0
FE1 A:SF4101 2.7 35.1 1.0
CB A:CYS62 3.0 35.7 1.0
N A:GLY77 3.8 29.6 1.0
S3 A:SF4101 3.8 35.0 1.0
CG B:PRO517 4.0 31.6 1.0
CZ3 A:TRP17 4.5 34.7 1.0
CA A:CYS62 4.5 29.9 1.0
CA A:GLY77 4.5 35.4 1.0
SG A:CYS53 4.7 39.5 1.0
SG A:CYS23 4.8 34.6 1.0
SG A:CYS56 4.8 40.2 1.0
C A:TRP76 4.8 32.6 1.0
CA A:TRP76 4.8 27.4 1.0

Iron binding site 4 out of 4 in 8cwr

Go back to Iron Binding Sites List in 8cwr
Iron binding site 4 out of 4 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group R3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe101

b:33.2
occ:1.00
 FE4 A:SF4101 0.0 33.2 1.0
S3 A:SF4101 2.3 35.0 1.0
SG A:CYS23 2.3 34.6 1.0
S1 A:SF4101 2.3 33.0 1.0
S2 A:SF4101 2.3 31.6 1.0
FE3 A:SF4101 2.7 31.8 1.0
FE1 A:SF4101 2.7 35.1 1.0
FE2 A:SF4101 2.7 36.2 1.0
CB A:CYS23 3.4 37.8 1.0
CG B:PRO517 3.8 31.6 1.0
S4 A:SF4101 3.8 34.2 1.0
N A:CYS23 3.9 41.9 1.0
CA A:CYS23 4.3 40.5 1.0
CE1 B:HIS516 4.4 32.0 1.0
CE2 A:PHE31 4.5 38.2 1.0
CB B:PRO517 4.5 30.3 1.0
N A:LEU22 4.6 41.7 1.0
CZ A:PHE31 4.6 37.8 1.0
SG A:CYS56 4.7 40.2 1.0
SG A:CYS62 4.8 29.2 1.0
CA A:GLY21 4.8 38.3 1.0
SG A:CYS53 4.9 39.5 1.0
NE2 B:HIS516 4.9 34.0 1.0
C A:GLY21 4.9 40.7 1.0

Reference:

T.Wan, M.Horova, V.Khetrapal, S.Li, C.Jones, A.Schacht, X.Sun, L.Zhang. Structural Basis of Dna Binding By the Whib-Like Transcription Factor WHIB3 in Mycobacterium Tuberculosis. J.Biol.Chem. 04777 2023.
ISSN: ESSN 1083-351X
PubMed: 37142222
DOI: 10.1016/J.JBC.2023.104777
Page generated: Fri Aug 9 23:03:58 2024

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