Chlorine in PDB 6gxk: Crystal Structure of Aldo-Keto Reductase 1C3 (AKR1C3) Complexed with Inhibitor.

All present enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 (AKR1C3) Complexed with Inhibitor.:
1.1.1.112; 1.1.1.188; 1.1.1.239; 1.1.1.357; 1.1.1.64;

The structure of Crystal Structure of Aldo-Keto Reductase 1C3 (AKR1C3) Complexed with Inhibitor., PDB code: 6gxk was solved by P.Goyal, W.Y.Wahlgren, R.Friemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.44 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	47.308, 49.037, 83.659, 73.74, 86.74, 70.08
R / Rfree (%)	16 / 19.9

The binding sites of Chlorine atom in the Crystal Structure of Aldo-Keto Reductase 1C3 (AKR1C3) Complexed with Inhibitor. (pdb code 6gxk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Aldo-Keto Reductase 1C3 (AKR1C3) Complexed with Inhibitor., PDB code: 6gxk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Aldo-Keto Reductase 1C3 (AKR1C3) Complexed with Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Aldo-Keto Reductase 1C3 (AKR1C3) Complexed with Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:30.3 occ:1.00 CL2 A:FFW402 0.0 30.3 1.0 C24 A:FFW402 1.8 26.2 1.0 C22 A:FFW402 2.7 26.2 1.0 C23 A:FFW402 2.8 27.8 1.0 CE1 A:TYR317 3.3 31.3 1.0 CE2 A:TYR319 3.5 29.1 1.0 CB A:SER308 3.5 43.3 1.0 CD2 A:TYR319 3.5 28.8 1.0 CD1 A:TYR317 3.8 23.4 1.0 OG A:SER308 3.9 43.7 1.0 C20 A:FFW402 3.9 23.9 1.0 CE A:MET120 4.0 22.1 1.0 C21 A:FFW402 4.1 29.7 1.0 CG A:PRO318 4.2 28.6 1.0 CD A:PRO318 4.2 25.8 1.0 CZ A:TYR317 4.3 32.2 1.0 C19 A:FFW402 4.5 23.2 1.0 CZ A:TYR319 4.5 28.8 1.0 OH A:TYR317 4.5 33.7 1.0 CG A:TYR319 4.6 26.6 1.0 O A:HOH505 4.9 28.6 1.0 SD A:MET120 4.9 21.2 1.0 CA A:SER308 5.0 44.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Aldo-Keto Reductase 1C3 (AKR1C3) Complexed with Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Aldo-Keto Reductase 1C3 (AKR1C3) Complexed with Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:35.9 occ:1.00 CL2 B:FFW402 0.0 35.9 1.0 C24 B:FFW402 1.8 28.1 1.0 C22 B:FFW402 2.7 29.4 1.0 C23 B:FFW402 2.8 31.2 1.0 CB B:SER308 3.3 54.0 1.0 CD2 B:TYR319 3.3 39.3 1.0 CE1 B:TYR317 3.4 31.7 1.0 CE2 B:TYR319 3.5 40.3 1.0 OG B:SER308 3.7 50.1 1.0 C20 B:FFW402 3.9 28.9 1.0 CD1 B:TYR317 4.0 32.3 1.0 C21 B:FFW402 4.0 30.0 1.0 CE B:MET120 4.1 30.5 1.0 CD B:PRO318 4.2 26.5 1.0 CZ B:TYR317 4.3 32.5 1.0 CG B:PRO318 4.3 26.2 1.0 CG B:TYR319 4.4 31.7 1.0 OH B:TYR317 4.4 33.9 1.0 C19 B:FFW402 4.5 30.2 1.0 O B:HOH511 4.5 52.1 1.0 CZ B:TYR319 4.7 38.3 1.0 CA B:SER308 4.7 55.3 1.0 SD B:MET120 5.0 25.1 1.0 CB B:TYR319 5.0 32.8 1.0

M.L.Lolli, I.M.Carnovale, A.C.Pippione, W.Y.Wahlgren, D.Bonanni, E.Marini, D.Zonari, M.Gallicchio, V.Boscaro, P.Goyal, R.Friemann, B.Rolando, R.Bagnati, S.Adinolfi, S.Oliaro-Bosso, D.Boschi. Bioisosteres of Indomethacin As Inhibitors of Aldo-Keto Reductase 1C3. Acs Med.Chem.Lett. V. 10 437 2019.
ISSN: ISSN 1948-5875
PubMed: 30996776
DOI: 10.1021/ACSMEDCHEMLETT.8B00484