Chlorine in PDB 4xfb: Cysteine Dioxygenase Variant - C93A at pH 8.0 Unliganded

All present enzymatic activity of Cysteine Dioxygenase Variant - C93A at pH 8.0 Unliganded:
1.13.11.20;

The structure of Cysteine Dioxygenase Variant - C93A at pH 8.0 Unliganded, PDB code: 4xfb 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)	40.73 / 1.35
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 (%)	16.1 / 19.1

The structure of Cysteine Dioxygenase Variant - C93A at pH 8.0 Unliganded also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Cysteine Dioxygenase Variant - C93A at pH 8.0 Unliganded (pdb code 4xfb). 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 - C93A at pH 8.0 Unliganded, PDB code: 4xfb:

Chlorine binding site 1 out of 1 in the Cysteine Dioxygenase Variant - C93A at pH 8.0 Unliganded


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 - C93A at pH 8.0 Unliganded within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:18.2 occ:1.00 FE A:FE501 2.2 9.2 1.0 O A:HOH765 2.9 19.2 1.0 NE2 A:HIS140 3.3 9.9 1.0 ND1 A:HIS155 3.4 11.2 1.0 CE1 A:HIS155 3.5 10.0 1.0 OH A:TYR157 3.5 14.0 1.0 CE1 A:HIS140 3.6 10.2 1.0 NE2 A:HIS88 3.7 10.2 1.0 O A:HOH824 3.8 40.3 1.0 NE2 A:HIS86 3.9 10.7 1.0 CD1 A:LEU95 4.0 17.0 1.0 CE1 A:TYR157 4.3 14.8 1.0 CD2 A:HIS88 4.4 10.7 1.0 CZ A:TYR157 4.4 14.1 1.0 CE1 A:HIS86 4.6 10.4 1.0 CG2 A:VAL142 4.6 12.9 1.0 CD2 A:HIS140 4.6 10.4 1.0 CG A:HIS155 4.7 10.1 1.0 CG A:LEU95 4.7 30.3 1.0 CE1 A:HIS88 4.8 9.8 1.0 NE2 A:HIS155 4.8 11.5 1.0 CB A:LEU95 4.8 18.7 1.0 ND1 A:HIS140 4.9 10.9 1.0 CD2 A:HIS86 5.0 9.5 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