Chlorine in PDB 6i20: Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism

The structure of Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism, PDB code: 6i20 was solved by P.J.Rizkallah, M.E.Kalvaitis, R.K.Allemann, R.J.Mart, L.A.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.54 / 1.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.680, 104.040, 105.940, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 17.5

The binding sites of Chlorine atom in the Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism (pdb code 6i20). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism, PDB code: 6i20:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:27.9 occ:1.00 O3' A:FMN401 3.0 20.0 1.0 O A:HOH586 3.2 30.8 1.0 O A:HOH531 3.2 33.8 1.0 ND2 A:ASN205 3.2 18.0 1.0 ND2 A:ASN229 3.4 19.1 1.0 CB A:ASN205 3.8 16.4 1.0 C3' A:FMN401 3.8 18.6 1.0 CD1 A:LEU250 3.8 22.5 1.0 O5' A:FMN401 3.9 26.3 1.0 CG A:ASN205 4.0 17.0 1.0 O2' A:FMN401 4.4 16.3 1.0 CG A:ASN229 4.5 16.2 1.0 C5' A:FMN401 4.6 23.9 1.0 O1P A:FMN401 4.7 27.9 0.8 O A:ASP204 4.7 17.3 1.0 C2' A:FMN401 4.8 14.9 1.0 P A:FMN401 4.8 27.5 0.8 O A:HOH597 4.8 22.1 1.0 OD1 A:ASN229 4.8 16.6 1.0 O A:ASN205 4.8 15.5 1.0 C4' A:FMN401 4.8 21.2 1.0 O3P A:FMN401 4.9 31.3 0.8 C8M A:FMN401 4.9 15.8 1.0

Chlorine binding site 2 out of 4 in the Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:32.9 occ:1.00 O3' B:FMN401 3.1 19.8 1.0 O B:HOH606 3.1 35.4 1.0 O B:HOH584 3.1 39.5 1.0 ND2 B:ASN229 3.3 20.9 1.0 ND2 B:ASN205 3.3 21.7 1.0 CD1 B:LEU250 3.9 25.4 1.0 CB B:ASN205 3.9 18.6 1.0 C3' B:FMN401 3.9 18.9 1.0 O2' B:FMN401 4.0 17.4 1.0 CG B:ASN205 4.1 18.6 1.0 O B:HOH594 4.3 26.4 1.0 CG B:ASN229 4.4 18.8 1.0 C8M B:FMN401 4.4 18.2 1.0 O B:HOH517 4.4 43.4 1.0 C2' B:FMN401 4.6 17.6 1.0 OD1 B:ASN229 4.6 18.3 1.0 C9 B:FMN401 4.7 16.6 1.0 O B:ASP204 4.7 19.7 1.0 O B:ASN205 4.8 18.3 1.0 O5' B:FMN401 4.9 24.9 1.0

Chlorine binding site 3 out of 4 in the Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:30.0 occ:1.00 O3' C:FMN401 3.0 20.1 1.0 O C:HOH608 3.0 30.3 1.0 O C:HOH617 3.2 42.8 1.0 ND2 C:ASN205 3.2 22.3 1.0 ND2 C:ASN229 3.3 20.4 1.0 CD1 C:LEU250 3.6 22.8 1.0 CB C:ASN205 3.7 18.1 1.0 C3' C:FMN401 3.8 18.9 1.0 CG C:ASN205 4.0 18.2 1.0 O2' C:FMN401 4.2 17.3 1.0 CG C:ASN229 4.4 17.1 1.0 O5' C:FMN401 4.5 27.7 1.0 O C:HOH592 4.6 22.1 1.0 OD1 C:ASN229 4.6 17.0 1.0 C2' C:FMN401 4.6 16.9 1.0 O C:ASP204 4.8 18.3 1.0 O C:ASN205 4.8 16.5 1.0 C8M C:FMN401 4.8 16.3 1.0 CG C:LEU250 4.9 21.6 1.0 C4' C:FMN401 5.0 20.8 1.0 C5' C:FMN401 5.0 23.8 1.0 CA C:ASN205 5.0 17.1 1.0

Chlorine binding site 4 out of 4 in the Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl404 b:39.3 occ:1.00 O D:HOH599 3.0 35.0 1.0 O D:HOH578 3.1 45.0 1.0 O3' D:FMN401 3.1 23.8 1.0 ND2 D:ASN205 3.2 25.1 1.0 ND2 D:ASN229 3.2 23.2 1.0 CB D:ASN205 3.7 20.6 1.0 CD1 D:LEU250 3.8 26.3 1.0 O2' D:FMN401 3.8 21.1 1.0 C3' D:FMN401 3.9 21.9 1.0 CG D:ASN205 3.9 22.0 1.0 O D:HOH571 4.2 27.6 1.0 CG D:ASN229 4.2 21.7 1.0 OD1 D:ASN229 4.4 21.5 1.0 C8M D:FMN401 4.5 20.2 1.0 C2' D:FMN401 4.5 20.5 1.0 C9 D:FMN401 4.7 19.8 1.0 O D:ASP204 4.7 21.2 1.0 O D:ASN205 4.8 19.1 1.0 O5' D:FMN401 4.9 27.2 1.0 O D:HOH501 4.9 45.4 1.0 NH2 D:ARG231 4.9 28.2 1.0

M.E.Kalvaitis, L.A.Johnson, R.J.Mart, P.Rizkallah, R.K.Allemann. A Noncanonical Chromophore Reveals Structural Rearrangements of the Light-Oxygen-Voltage Domain Upon Photoactivation. Biochemistry V. 58 2608 2019.
ISSN: ISSN 0006-2960
PubMed: 31082213
DOI: 10.1021/ACS.BIOCHEM.9B00255