Chlorine in PDB 8qq4: LTA4 Hydrolase in Complex with Compound 6(R)

All present enzymatic activity of LTA4 Hydrolase in Complex with Compound 6(R):
3.3.2.6;

The structure of LTA4 Hydrolase in Complex with Compound 6(R), PDB code: 8qq4 was solved by H.Srinivas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.07 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	78.071, 87.08, 99.335, 90, 90, 90
R / Rfree (%)	17.3 / 19.8

The structure of LTA4 Hydrolase in Complex with Compound 6(R) also contains other interesting chemical elements:

Ytterbium	(Yb)	3 atoms
Zinc	(Zn)	1 atom
Fluorine	(F)	1 atom

The binding sites of Chlorine atom in the LTA4 Hydrolase in Complex with Compound 6(R) (pdb code 8qq4). 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 LTA4 Hydrolase in Complex with Compound 6(R), PDB code: 8qq4:

Chlorine binding site 1 out of 1 in the LTA4 Hydrolase in Complex with Compound 6(R)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of LTA4 Hydrolase in Complex with Compound 6(R) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl708 b:22.1 occ:1.00 CL14 A:WEE708 0.0 22.1 1.0 C2 A:WEE708 1.7 19.9 1.0 C1 A:WEE708 2.7 19.0 1.0 C3 A:WEE708 2.8 19.6 1.0 O A:HOH1042 3.3 21.1 1.0 CG2 A:VAL368 3.7 17.6 1.0 O A:HOH1143 3.7 21.4 1.0 O A:HOH892 3.9 19.3 1.0 CD2 A:PHE315 4.0 15.3 1.0 N6 A:WEE708 4.0 18.0 1.0 CG A:PRO383 4.0 15.9 1.0 C4 A:WEE708 4.0 19.9 1.0 O A:HOH949 4.0 18.4 1.0 CB A:PHE315 4.1 13.2 1.0 CG1 A:VAL368 4.1 18.2 1.0 CB A:PRO383 4.2 15.2 1.0 CD A:PRO383 4.4 14.8 1.0 C5 A:WEE708 4.5 17.8 1.0 CG A:PHE315 4.5 13.6 1.0 CB A:VAL368 4.5 18.0 1.0 O A:TRP312 4.5 13.8 1.0 CE2 A:PHE315 5.0 16.2 1.0

G.Thoma, C.Markert, R.Lueoend, W.Miltz, C.Spanka, B.Bollbuck, R.M.Wolf, H.Srinivas, C.A.Penno, M.Kiffe, M.Gajewska, D.Bednarczyk, G.Wieczorek, A.Evans, C.Beerli, T.A.Rohn. Discovery of Amino Alcohols As Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 38015154
DOI: 10.1021/ACS.JMEDCHEM.3C01866