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Figure 5 | Journal of Cheminformatics

Figure 5

From: Fast automated placement of polar hydrogen atoms in protein-ligand complexes

Figure 5

An amide flip in an active site. Amide flip prediction in the B-chain of PDB structure 1jd0[22]. In front is the ligand, from left to right: Gln92, His94, His96, His119, on the bottom is Ser200. A: Structure as in the PDB. B: Automatically corrected structure. The histidines are correctly protonated to interact with the metal ion, and the amide group in Gln92 is flipped to allow for a hydrogen bond with the N δ of the leftmost histidine. Non-polar hydrogen atoms were added by standard FlexX routines.

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