Sandbox3H04

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General Structure and Origins

The total structure weighs 31.41 kDa and the atom count is 2,297. The protein 3H04 usually only occurs in bacteria, specifically staphylococcus aureus subsp. aureus Mu50. Each chain in the protein is about 275 residues long. Using InterPro, it can be seen that the protein is found in the alpha-beta hydrolase superfamily.

Family and Superfamily

Structure/Sequence Analysis

Sequence Analysis

SPRITE

The first structural analysis completed was SPRITE to search the structure of 3H04 for configurations of amino acid side chains with similar structure to known enzyme active sites. Resulting hits occurred with 1a8q Bromoperoxidase A1 with an RMSD of 0.13 that had three amino acid matches. A second match, 1pfp, had an RMSD of 0.15 and three different amino acid matches within the functional group. The overlapped image can be found here [1] to view structure similarity. A third match, 1n8o, was viewed with an RMSD of 1.01 and four different amino acid matches within the functional group for better alignment with the overlap shown here [2].

Chimera The structural viewing program Chimera was used to view the specific amino acids from SPRITE in the theorized functional group. 1a8q was the primary match used to model matching H304’s 104 serine at 1a8q’s 94, 220 aspartate at 223, and 248 histidine at 252 respectively with a RMSD of 0.452.

Structure Analysis

Proposed Functionality

Substrates and Docking Analysis

Hypothetical Function

Experimental Data

Relevance

Structural highlights

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