Chlorine in PDB 4pix: Unliganded Cysteine Dioxygenase C93A Variant at pH 6.2

All present enzymatic activity of Unliganded Cysteine Dioxygenase C93A Variant at pH 6.2:
1.13.11.20;

The structure of Unliganded Cysteine Dioxygenase C93A Variant at pH 6.2, PDB code: 4pix 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)	33.91 / 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 (%)	17.3 / 20.7

The structure of Unliganded Cysteine Dioxygenase C93A Variant at pH 6.2 also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Unliganded Cysteine Dioxygenase C93A Variant at pH 6.2 (pdb code 4pix). 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 Unliganded Cysteine Dioxygenase C93A Variant at pH 6.2, PDB code: 4pix:

Chlorine binding site 1 out of 1 in the Unliganded Cysteine Dioxygenase C93A Variant at pH 6.2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Unliganded Cysteine Dioxygenase C93A Variant at pH 6.2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:22.4 occ:1.00 FE A:FE501 2.2 11.8 1.0 O A:HOH807 2.8 30.2 1.0 NE2 A:HIS140 3.3 14.6 1.0 ND1 A:HIS155 3.4 13.7 1.0 CE1 A:HIS155 3.5 14.1 1.0 CE1 A:HIS140 3.5 12.1 1.0 OH A:TYR157 3.5 18.5 1.0 NE2 A:HIS88 3.7 13.2 1.0 NE2 A:HIS86 3.8 13.5 1.0 CD1 A:LEU95 4.1 22.7 1.0 CE1 A:TYR157 4.3 15.6 1.0 CD2 A:HIS88 4.3 13.8 1.0 CZ A:TYR157 4.4 17.7 1.0 CE1 A:HIS86 4.5 14.2 1.0 CG2 A:VAL142 4.6 16.3 1.0 CD2 A:HIS140 4.6 12.3 1.0 CE1 A:HIS88 4.7 14.2 1.0 CG A:HIS155 4.7 12.2 1.0 CG A:LEU95 4.8 28.9 1.0 NE2 A:HIS155 4.8 14.6 1.0 ND1 A:HIS140 4.8 14.1 1.0 CB A:LEU95 4.9 24.6 1.0 CD2 A:HIS86 4.9 11.3 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