Chlorine in PDB 6xpa: Scoe with Oxovanadium and the Caba Substrate Bound and HIS299 and ARG157 Flipped Out

The structure of Scoe with Oxovanadium and the Caba Substrate Bound and HIS299 and ARG157 Flipped Out, PDB code: 6xpa was solved by R.Jonnalagadda, C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.74 / 2.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.82, 61.82, 167.483, 90, 90, 90
R / Rfree (%)	17.1 / 21.3

The structure of Scoe with Oxovanadium and the Caba Substrate Bound and HIS299 and ARG157 Flipped Out also contains other interesting chemical elements:

Vanadium

(V)

1 atom

The binding sites of Chlorine atom in the Scoe with Oxovanadium and the Caba Substrate Bound and HIS299 and ARG157 Flipped Out (pdb code 6xpa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Scoe with Oxovanadium and the Caba Substrate Bound and HIS299 and ARG157 Flipped Out, PDB code: 6xpa:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Scoe with Oxovanadium and the Caba Substrate Bound and HIS299 and ARG157 Flipped Out


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Scoe with Oxovanadium and the Caba Substrate Bound and HIS299 and ARG157 Flipped Out within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:42.9 occ:1.00 O A:HOH572 2.7 31.4 1.0 OH A:TYR160 3.1 35.3 1.0 N A:HIS299 3.4 24.9 1.0 NE A:ARG298 3.7 28.2 1.0 CE2 A:TYR160 3.7 25.5 1.0 CD2 A:PHE270 3.8 29.8 1.0 CB A:ARG298 3.8 24.6 1.0 CB A:HIS299 3.8 28.1 1.0 CZ A:TYR160 3.9 24.4 1.0 CE2 A:PHE270 3.9 29.8 1.0 NH2 A:ARG298 4.0 30.8 1.0 CD2 A:HIS299 4.0 27.8 1.0 CG A:HIS299 4.1 28.9 1.0 CA A:ARG298 4.2 23.3 1.0 CA A:HIS299 4.2 26.6 1.0 C A:ARG298 4.3 26.2 1.0 CZ A:ARG298 4.3 28.3 1.0 O A:HIS299 4.5 29.7 1.0 OD1 A:ASN156 4.5 35.7 1.0 CG A:ARG298 4.5 25.3 1.0 CD A:ARG298 4.7 25.2 1.0 C A:HIS299 4.8 29.1 1.0 CG A:PHE270 4.9 29.0 1.0 CD2 A:TYR160 5.0 22.2 1.0

Chlorine binding site 2 out of 2 in the Scoe with Oxovanadium and the Caba Substrate Bound and HIS299 and ARG157 Flipped Out


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Scoe with Oxovanadium and the Caba Substrate Bound and HIS299 and ARG157 Flipped Out within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:59.3 occ:1.00 NH2 A:ARG189 3.0 23.6 1.0 NH1 A:ARG189 3.4 27.6 1.0 NE A:ARG185 3.6 43.5 1.0 CB A:ALA216 3.6 24.2 1.0 CZ A:ARG189 3.7 28.3 1.0 NH1 A:ARG185 4.3 53.4 1.0 CD A:ARG185 4.4 45.8 1.0 CZ A:ARG185 4.4 52.0 1.0 O A:HOH523 4.5 32.2 1.0 CG2 A:VAL241 4.6 24.3 1.0 CB A:ARG185 4.9 28.8 1.0 NE A:ARG189 5.0 28.0 1.0

R.Jonnalagadda, A.Del Rio Flores, W.Cai, R.Mehmood, M.Narayanamoorthy, C.Ren, J.P.T.Zaragoza, H.J.Kulik, W.Zhang, C.L.Drennan. Biochemical and Crystallographic Investigations Into Isonitrile Formation By A Non-Heme Iron-Dependent Oxidase/Decarboxylase. J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X
PubMed: 33361191
DOI: 10.1074/JBC.RA120.015932