Figure 2 | British Journal of Cancer

Figure 2

From: Selective AKR1C3 inhibitors do not recapitulate the anti-leukaemic activities of the pan-AKR1C inhibitor medroxyprogesterone acetate

Figure 2

In silico docking of 4-MDDT into the crystal structure of AKR1C3. (A) Autodock was used to dock 4-MDDT into our previously published AKR1C3 crystal structure after flufenamic acid was removed (PDB ID 1S2C)[39]. The 4-MDDT is coloured by atom type (green: carbon, red: oxygen, white: hydrogen) and shown as sticks, with magnesium a green sphere. The NADP+ cofactor is coloured yellow and the protein is rendered as an aquamarine cartoon ribbon. Side chains identified as potentially providing specificity are shown as sticks and labelled. (B) Close-up of the predicted binding sites and key interacting amino-acid residues. (C) Protein Sequence alignment of AKR1C1-4 with the key interacting amino-acid residues highlighted in boxes.

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