Iron in PDB 8cwt: Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212

Enzymatic activity of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212

All present enzymatic activity of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212:
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 P43212, PDB code: 8cwt 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) 41.68 / 1.35
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 121.826, 121.826, 114.305, 90, 90, 90
R / Rfree (%) 15.2 / 17.4

Other elements in 8cwt:

The structure of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212 also contains other interesting chemical elements:

Nickel (Ni) 7 atoms

Iron Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

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 P43212 (pdb code 8cwt). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 12 binding sites of Iron where determined in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212, PDB code: 8cwt:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 12 in 8cwt

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Iron binding site 1 out of 12 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212


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 P43212 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe101

b:19.0
occ:1.00
 FE1 A:SF4101 0.0 19.0 1.0
S2 A:SF4101 2.3 19.6 1.0
S3 A:SF4101 2.3 19.5 1.0
S4 A:SF4101 2.3 18.4 1.0
SG A:CYS53 2.3 19.5 1.0
FE3 A:SF4101 2.7 19.1 1.0
FE4 A:SF4101 2.7 19.9 1.0
FE2 A:SF4101 2.8 19.3 1.0
CB A:CYS53 3.2 19.1 1.0
CA A:CYS53 3.5 18.7 1.0
S1 A:SF4101 3.9 19.6 1.0
CE2 A:PHE31 4.0 22.2 1.0
N A:CYS53 4.1 20.0 1.0
N A:GLY77 4.2 18.1 1.0
N A:GLY78 4.6 18.9 1.0
CZ A:PHE31 4.6 24.1 1.0
SG A:CYS62 4.7 19.2 1.0
C A:CYS53 4.8 19.4 1.0
CD2 A:PHE31 4.8 21.2 1.0
CB A:CYS56 4.8 19.4 1.0
CA A:GLY77 4.8 18.9 1.0
SG A:CYS23 4.8 22.0 1.0
SG A:CYS56 4.9 19.4 1.0
C A:MET52 5.0 21.8 1.0

Iron binding site 2 out of 12 in 8cwt

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Iron binding site 2 out of 12 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212


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 P43212 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe101

b:19.3
occ:1.00
 FE2 A:SF4101 0.0 19.3 1.0
S4 A:SF4101 2.3 18.4 1.0
S1 A:SF4101 2.3 19.6 1.0
SG A:CYS56 2.3 19.4 1.0
S3 A:SF4101 2.3 19.5 1.0
FE4 A:SF4101 2.7 19.9 1.0
FE3 A:SF4101 2.7 19.1 1.0
FE1 A:SF4101 2.8 19.0 1.0
CB A:CYS56 3.1 19.4 1.0
S2 A:SF4101 3.9 19.6 1.0
N A:LEU22 4.1 23.5 1.0
CG2 A:VAL58 4.4 20.4 1.0
CA A:GLY21 4.5 23.4 1.0
CA A:CYS53 4.5 18.7 1.0
CA A:CYS56 4.6 18.5 1.0
N A:ILE59 4.7 18.1 1.0
SG A:CYS23 4.7 22.0 1.0
C A:GLY21 4.8 23.6 1.0
CA A:ILE59 4.8 18.7 1.0
CB A:CYS62 4.8 20.1 1.0
SG A:CYS62 4.8 19.2 1.0
SG A:CYS53 4.8 19.5 1.0
C A:VAL58 4.8 19.2 1.0
CB A:LEU22 4.9 24.8 1.0
N A:CYS23 4.9 23.2 1.0
O A:CYS53 4.9 19.6 1.0
CB A:CYS53 4.9 19.1 1.0

Iron binding site 3 out of 12 in 8cwt

Go back to Iron Binding Sites List in 8cwt
Iron binding site 3 out of 12 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212


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 P43212 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe101

b:19.1
occ:1.00
 FE3 A:SF4101 0.0 19.1 1.0
S1 A:SF4101 2.3 19.6 1.0
S4 A:SF4101 2.3 18.4 1.0
S2 A:SF4101 2.3 19.6 1.0
SG A:CYS62 2.3 19.2 1.0
FE4 A:SF4101 2.7 19.9 1.0
FE1 A:SF4101 2.7 19.0 1.0
FE2 A:SF4101 2.7 19.3 1.0
CB A:CYS62 3.1 20.1 1.0
N A:GLY77 3.8 18.1 1.0
S3 A:SF4101 3.9 19.5 1.0
CG B:PRO517 3.9 28.9 1.0
CZ3 A:TRP17 4.5 24.8 1.0
CA A:GLY77 4.5 18.9 1.0
CA A:CYS62 4.5 20.2 1.0
SG A:CYS53 4.7 19.5 1.0
CA A:TRP76 4.7 18.8 1.0
C A:TRP76 4.8 19.1 1.0
SG A:CYS23 4.8 22.0 1.0
SG A:CYS56 4.8 19.4 1.0
CD B:PRO517 4.9 22.6 1.0
CB B:PRO517 5.0 24.6 1.0

Iron binding site 4 out of 12 in 8cwt

Go back to Iron Binding Sites List in 8cwt
Iron binding site 4 out of 12 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212


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 P43212 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe101

b:19.9
occ:1.00
 FE4 A:SF4101 0.0 19.9 1.0
S2 A:SF4101 2.3 19.6 1.0
S3 A:SF4101 2.3 19.5 1.0
SG A:CYS23 2.3 22.0 1.0
S1 A:SF4101 2.3 19.6 1.0
FE3 A:SF4101 2.7 19.1 1.0
FE2 A:SF4101 2.7 19.3 1.0
FE1 A:SF4101 2.7 19.0 1.0
CB A:CYS23 3.3 22.3 1.0
CG B:PRO517 3.8 28.9 1.0
S4 A:SF4101 3.9 18.4 1.0
N A:CYS23 4.0 23.2 1.0
CA A:CYS23 4.3 22.8 1.0
CE1 B:HIS516 4.3 20.5 1.0
CE2 A:PHE31 4.4 22.2 1.0
CB B:PRO517 4.4 24.6 1.0
CZ A:PHE31 4.5 24.1 1.0
N A:LEU22 4.6 23.5 1.0
SG A:CYS56 4.7 19.4 1.0
SG A:CYS62 4.8 19.2 1.0
SG A:CYS53 4.9 19.5 1.0
NE2 B:HIS516 4.9 19.7 1.0
CA A:GLY21 4.9 23.4 1.0
C A:GLY21 5.0 23.6 1.0

Iron binding site 5 out of 12 in 8cwt

Go back to Iron Binding Sites List in 8cwt
Iron binding site 5 out of 12 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe101

b:17.8
occ:1.00
 FE1 C:SF4101 0.0 17.8 1.0
S2 C:SF4101 2.3 17.8 1.0
S3 C:SF4101 2.3 17.9 1.0
SG C:CYS53 2.3 17.7 1.0
S4 C:SF4101 2.3 17.6 1.0
FE3 C:SF4101 2.7 17.8 1.0
FE4 C:SF4101 2.7 18.2 1.0
FE2 C:SF4101 2.8 17.8 1.0
CB C:CYS53 3.2 17.3 1.0
CA C:CYS53 3.5 17.3 1.0
S1 C:SF4101 3.9 18.5 1.0
CE2 C:PHE31 4.0 21.7 1.0
N C:CYS53 4.1 19.0 1.0
N C:GLY77 4.2 17.4 1.0
N C:GLY78 4.7 17.5 1.0
CZ C:PHE31 4.7 22.4 1.0
SG C:CYS62 4.7 18.4 1.0
CD2 C:PHE31 4.7 20.9 1.0
C C:CYS53 4.8 17.9 1.0
CB C:CYS56 4.8 17.6 1.0
CA C:GLY77 4.8 18.6 1.0
SG C:CYS23 4.8 19.1 1.0
SG C:CYS56 4.9 18.3 1.0
C C:MET52 4.9 19.3 1.0

Iron binding site 6 out of 12 in 8cwt

Go back to Iron Binding Sites List in 8cwt
Iron binding site 6 out of 12 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe101

b:17.8
occ:1.00
 FE2 C:SF4101 0.0 17.8 1.0
S1 C:SF4101 2.3 18.5 1.0
S4 C:SF4101 2.3 17.6 1.0
S3 C:SF4101 2.3 17.9 1.0
SG C:CYS56 2.3 18.3 1.0
FE3 C:SF4101 2.7 17.8 1.0
FE4 C:SF4101 2.7 18.2 1.0
FE1 C:SF4101 2.8 17.8 1.0
CB C:CYS56 3.1 17.6 1.0
S2 C:SF4101 3.9 17.8 1.0
N C:LEU22 4.1 20.9 1.0
CG2 C:VAL58 4.4 20.1 1.0
CA C:GLY21 4.4 21.3 1.0
CA C:CYS53 4.5 17.3 1.0
CA C:CYS56 4.6 17.8 1.0
SG C:CYS23 4.7 19.1 1.0
N C:ILE59 4.7 17.5 1.0
C C:GLY21 4.7 19.7 1.0
CA C:ILE59 4.8 17.8 1.0
SG C:CYS62 4.8 18.4 1.0
CB C:CYS62 4.8 18.4 1.0
SG C:CYS53 4.8 17.7 1.0
C C:VAL58 4.8 18.1 1.0
CB C:LEU22 4.8 22.6 1.0
O C:CYS53 4.9 18.4 1.0
CB C:CYS53 4.9 17.3 1.0
N C:CYS23 4.9 20.2 1.0

Iron binding site 7 out of 12 in 8cwt

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Iron binding site 7 out of 12 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe101

b:17.8
occ:1.00
 FE3 C:SF4101 0.0 17.8 1.0
S1 C:SF4101 2.3 18.5 1.0
S4 C:SF4101 2.3 17.6 1.0
SG C:CYS62 2.3 18.4 1.0
S2 C:SF4101 2.3 17.8 1.0
FE2 C:SF4101 2.7 17.8 1.0
FE4 C:SF4101 2.7 18.2 1.0
FE1 C:SF4101 2.7 17.8 1.0
CB C:CYS62 3.1 18.4 1.0
N C:GLY77 3.8 17.4 1.0
S3 C:SF4101 3.9 17.9 1.0
CG D:PRO517 3.9 25.7 1.0
CZ3 C:TRP17 4.5 23.1 1.0
CA C:GLY77 4.5 18.6 1.0
CA C:CYS62 4.5 19.4 1.0
SG C:CYS53 4.7 17.7 1.0
CA C:TRP76 4.8 17.1 1.0
C C:TRP76 4.8 17.5 1.0
SG C:CYS23 4.8 19.1 1.0
SG C:CYS56 4.9 18.3 1.0
CD D:PRO517 4.9 21.0 1.0
CB D:PRO517 5.0 20.6 1.0

Iron binding site 8 out of 12 in 8cwt

Go back to Iron Binding Sites List in 8cwt
Iron binding site 8 out of 12 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe101

b:18.2
occ:1.00
 FE4 C:SF4101 0.0 18.2 1.0
S2 C:SF4101 2.3 17.8 1.0
S3 C:SF4101 2.3 17.9 1.0
SG C:CYS23 2.3 19.1 1.0
S1 C:SF4101 2.3 18.5 1.0
FE3 C:SF4101 2.7 17.8 1.0
FE2 C:SF4101 2.7 17.8 1.0
FE1 C:SF4101 2.7 17.8 1.0
CB C:CYS23 3.3 19.7 1.0
S4 C:SF4101 3.9 17.6 1.0
CG D:PRO517 3.9 25.7 1.0
N C:CYS23 4.0 20.2 1.0
CA C:CYS23 4.3 19.5 1.0
CE1 D:HIS516 4.3 17.7 1.0
CB D:PRO517 4.4 20.6 1.0
CE2 C:PHE31 4.4 21.7 1.0
CZ C:PHE31 4.5 22.4 1.0
N C:LEU22 4.6 20.9 1.0
SG C:CYS56 4.7 18.3 1.0
SG C:CYS62 4.8 18.4 1.0
CA C:GLY21 4.9 21.3 1.0
SG C:CYS53 4.9 17.7 1.0
NE2 D:HIS516 4.9 18.7 1.0
C C:GLY21 5.0 19.7 1.0

Iron binding site 9 out of 12 in 8cwt

Go back to Iron Binding Sites List in 8cwt
Iron binding site 9 out of 12 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe101

b:19.4
occ:1.00
 FE1 E:SF4101 0.0 19.4 1.0
S2 E:SF4101 2.3 19.8 1.0
S3 E:SF4101 2.3 20.0 1.0
SG E:CYS53 2.3 19.4 1.0
S4 E:SF4101 2.3 19.4 1.0
FE3 E:SF4101 2.7 19.4 1.0
FE4 E:SF4101 2.7 20.1 1.0
FE2 E:SF4101 2.8 19.4 1.0
CB E:CYS53 3.2 18.7 1.0
CA E:CYS53 3.5 19.1 1.0
S1 E:SF4101 3.9 20.0 1.0
CE2 E:PHE31 4.0 21.6 1.0
N E:CYS53 4.1 19.8 1.0
N E:GLY77 4.2 18.9 1.0
N E:GLY78 4.6 19.6 1.0
CZ E:PHE31 4.6 24.4 1.0
SG E:CYS62 4.7 19.8 1.0
C E:CYS53 4.8 19.2 1.0
CA E:GLY77 4.8 19.3 1.0
CD2 E:PHE31 4.8 21.6 1.0
CB E:CYS56 4.8 18.8 1.0
SG E:CYS23 4.8 22.1 1.0
SG E:CYS56 4.9 19.5 1.0
C E:MET52 5.0 19.8 1.0

Iron binding site 10 out of 12 in 8cwt

Go back to Iron Binding Sites List in 8cwt
Iron binding site 10 out of 12 in the Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Complex Structure of WHIB3 and the SIGMAAR4-Rnap Beta Flap Tip Chimera in Space Group P43212 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe101

b:19.4
occ:1.00
 FE2 E:SF4101 0.0 19.4 1.0
S1 E:SF4101 2.3 20.0 1.0
S4 E:SF4101 2.3 19.4 1.0
S3 E:SF4101 2.3 20.0 1.0
SG E:CYS56 2.4 19.5 1.0
FE3 E:SF4101 2.7 19.4 1.0
FE4 E:SF4101 2.7 20.1 1.0
FE1 E:SF4101 2.8 19.4 1.0
CB E:CYS56 3.1 18.8 1.0
S2 E:SF4101 3.9 19.8 1.0
N E:LEU22 4.0 23.4 1.0
CG2 E:VAL58 4.4 20.1 1.0
CA E:GLY21 4.5 22.7 1.0
CA E:CYS53 4.5 19.1 1.0
CA E:CYS56 4.6 19.6 1.0
SG E:CYS23 4.7 22.1 1.0
N E:ILE59 4.7 18.5 1.0
CA E:ILE59 4.8 18.9 1.0
CB E:LEU22 4.8 23.2 1.0
C E:GLY21 4.8 22.0 1.0
SG E:CYS62 4.8 19.8 1.0
CB E:CYS62 4.8 20.5 1.0
SG E:CYS53 4.8 19.4 1.0
C E:VAL58 4.8 19.9 1.0
N E:CYS23 4.9 22.8 1.0
O E:CYS53 4.9 19.2 1.0
CB E:CYS53 4.9 18.7 1.0
CA E:LEU22 5.0 22.7 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: Thu Jul 27 16:35:21 2023

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