Chlorine in PDB 4xff: Cysteine Dioxygenase Variant - Y157F at pH 6.2 with Dithionite

All present enzymatic activity of Cysteine Dioxygenase Variant - Y157F at pH 6.2 with Dithionite:
1.13.11.20;

The structure of Cysteine Dioxygenase Variant - Y157F at pH 6.2 with Dithionite, PDB code: 4xff was solved by C.M.Driggers, P.A.Karplus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.83 / 1.25
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.600, 57.600, 122.400, 90.00, 90.00, 90.00
R / Rfree (%)	12.1 / 16.4

The structure of Cysteine Dioxygenase Variant - Y157F at pH 6.2 with Dithionite also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Cysteine Dioxygenase Variant - Y157F at pH 6.2 with Dithionite (pdb code 4xff). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Cysteine Dioxygenase Variant - Y157F at pH 6.2 with Dithionite, PDB code: 4xff:

Chlorine binding site 1 out of 1 in the Cysteine Dioxygenase Variant - Y157F at pH 6.2 with Dithionite


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cysteine Dioxygenase Variant - Y157F at pH 6.2 with Dithionite within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:12.2 occ:0.85 S2 A:THJ503 0.4 17.6 0.1 S1 A:THJ503 1.8 15.9 0.1 FE A:FE501 2.2 7.7 1.0 O A:HOH934 2.3 13.6 0.3 O3 A:THJ503 2.6 16.1 0.1 O2 A:THJ503 2.9 17.6 0.1 O1 A:THJ503 2.9 19.7 0.1 O A:HOH875 3.3 28.3 0.8 ND1 A:HIS155 3.3 10.4 1.0 CE1 A:HIS155 3.5 11.1 1.0 NE2 A:HIS86 3.6 10.0 1.0 NE2 A:HIS140 3.6 9.3 1.0 NE2 A:HIS88 3.7 9.6 1.0 SG A:CYS93 3.7 14.6 1.0 CZ A:PHE157 4.0 16.8 1.0 CE1 A:PHE157 4.1 15.9 1.0 CE1 A:HIS140 4.1 9.2 1.0 CD2 A:HIS88 4.2 8.7 1.0 CE1 A:HIS86 4.3 10.5 1.0 CD1 A:LEU95 4.5 15.2 1.0 CG A:HIS155 4.6 8.1 1.0 CD2 A:HIS86 4.6 9.1 1.0 NE2 A:HIS155 4.8 9.9 1.0 CE1 A:HIS88 4.8 9.7 1.0 CD2 A:HIS140 4.8 9.6 1.0 CG2 A:VAL142 4.9 11.0 1.0

C.M.Driggers, K.M.Kean, L.L.Hirschberger, R.B.Cooley, M.H.Stipanuk, P.A.Karplus. Structure-Based Insights Into the Role of the Cys-Tyr Crosslink and Inhibitor Recognition By Mammalian Cysteine Dioxygenase. J. Mol. Biol. V. 428 3999 2016.
ISSN: ESSN 1089-8638
PubMed: 27477048
DOI: 10.1016/J.JMB.2016.07.012