Bromine in PDB 5lik: Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK181

The structure of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK181, PDB code: 5lik was solved by A.Cousido-Siah, F.X.Ruiz, A.Mitschler, J.Fanfrlik, M.Kamlar, J.Vesely, P.Hobza, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.75 / 2.05
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	78.661, 78.661, 48.221, 90.00, 90.00, 120.00
R / Rfree (%)	20.1 / 24.4

The structure of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK181 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Bromine atom in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK181 (pdb code 5lik). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK181, PDB code: 5lik:

Bromine binding site 1 out of 1 in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK181


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK181 within 5.0Å range: probe atom residue distance (Å) B Occ X:Br402 b:53.5 occ:1.00 BR7 X:W8X402 0.0 53.5 1.0 C6 X:W8X402 1.9 40.1 1.0 C5 X:W8X402 2.9 48.1 1.0 C4 X:W8X402 2.9 36.5 1.0 O X:PRO124 3.5 27.5 1.0 CG X:ARG125 3.6 38.5 1.0 CB X:ALA131 3.7 30.5 1.0 CA X:PHE123 3.8 26.5 1.0 C X:PHE123 3.8 27.9 1.0 CA X:ALA131 4.0 30.6 1.0 CB X:PHE123 4.0 30.4 1.0 CD X:ARG125 4.1 50.1 1.0 C1 X:W8X402 4.2 48.2 1.0 N X:PRO124 4.2 29.4 1.0 C3 X:W8X402 4.2 46.8 1.0 O X:PHE123 4.2 23.6 1.0 C X:PRO124 4.3 31.9 1.0 CD X:PRO124 4.5 30.1 1.0 NE X:ARG125 4.5 50.8 1.0 CD1 X:PHE123 4.6 30.8 1.0 C2 X:W8X402 4.7 45.8 1.0 N X:ALA131 4.7 28.4 1.0 CE2 X:PHE116 4.7 36.1 1.0 CB X:ARG125 4.8 31.6 1.0 CG X:PHE123 4.8 30.3 1.0 CA X:PRO124 4.9 27.2 1.0 CD2 X:PHE116 4.9 28.7 1.0 O X:LEU122 5.0 22.5 1.0

A.Cousido-Siah, F.X.Ruiz, J.Fanfrlik, J.Gimenez-Dejoz, A.Mitschler, M.Kamlar, J.Vesely, H.Ajani, X.Pares, J.Farres, P.Hobza, A.D.Podjarny. IDD388 Polyhalogenated Derivatives As Probes For An Improved Structure-Based Selectivity of AKR1B10 Inhibitors. Acs Chem.Biol. V. 11 2693 2016.
ISSN: ESSN 1554-8937
PubMed: 27359042
DOI: 10.1021/ACSCHEMBIO.6B00382