Bromine in PDB 5m2f: Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Synthetic Retinoid UVI2008

The structure of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Synthetic Retinoid UVI2008, PDB code: 5m2f was solved by F.X.Ruiz, A.Cousido-Siah, A.Mitschler, S.Porte, S.Alvarez, M.Dominguez, R.Alvarez, A.R.De Lera, X.Pares, J.Farres, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.36 / 1.50
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	79.475, 79.475, 49.823, 90.00, 90.00, 120.00
R / Rfree (%)	21 / 24.1

The binding sites of Bromine atom in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Synthetic Retinoid UVI2008 (pdb code 5m2f). 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 Synthetic Retinoid UVI2008, PDB code: 5m2f:

Bromine binding site 1 out of 1 in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Synthetic Retinoid UVI2008


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 Synthetic Retinoid UVI2008 within 5.0Å range: probe atom residue distance (Å) B Occ X:Br402 b:56.6 occ:1.00 BR X:UV8402 0.0 56.6 1.0 C25 X:UV8402 1.9 46.5 1.0 C27 X:UV8402 2.8 44.0 1.0 C07 X:UV8402 3.0 48.0 1.0 C08 X:UV8402 3.4 54.0 1.0 CD1 X:LEU302 3.7 59.9 1.0 CE3 X:TRP112 3.9 23.1 1.0 C04 X:UV8402 4.1 40.4 1.0 CH2 X:TRP80 4.1 25.8 1.0 O7N X:NAP401 4.2 26.4 1.0 CZ3 X:TRP80 4.2 22.4 1.0 C06 X:UV8402 4.3 44.3 1.0 CD2 X:LEU302 4.4 42.5 1.0 CZ3 X:TRP112 4.4 23.1 1.0 CD2 X:TRP112 4.5 24.6 1.0 CD2 X:HIS111 4.6 17.7 1.0 ND2 X:ASN161 4.7 19.1 1.0 CG X:LEU302 4.7 43.5 1.0 C05 X:UV8402 4.7 42.2 1.0 NE2 X:HIS111 4.7 19.9 1.0 C09 X:UV8402 4.8 60.1 1.0 CB X:TRP112 4.9 19.0 1.0 CG X:TRP112 5.0 23.9 1.0

F.X.Ruiz, I.Crespo, S.Alvarez, S.Porte, J.Gimenez-Dejoz, A.Cousido-Siah, A.Mitschler, A.R.De Lera, X.Pares, A.Podjarny, J.Farres. Structural Basis For the Inhibition of AKR1B10 By the C3 Brominated Ttnpb Derivative UVI2008. Chem. Biol. Interact. V. 276 174 2017.
ISSN: ISSN 1872-7786
PubMed: 28161411
DOI: 10.1016/J.CBI.2017.01.026