cbdd12306-sup-0001-FigureS1-S4-TableS1-S7.docWord document4413K

Figure S1. RESP charges for the Cu(II) ion, Copper Binding Histidines and the hydroxyl ion in the hTY active site.

Figure S2. Multiple sequence alignment generated by the chimera structural superimposition tool between hTY (homology model), scTY (PDB ID 2ahk), ibCO (PDB ID 1bug), bmTY (PDB ID 3nq1), and abTY (PDB ID 2y9x).

Figure S3. Superimposition between scTY Copper Binding Histidines (CBH) (red lines) and hTY CBH before optimization (black lines) and after optimization (O1k optimization protocol, cyan lines).

Figure S4. Connolly surface (cyan) of the hTY active pocket.

Table S1. Structural water molecules present in the active site of the available TY family members (crystallographic data).

Table S2. Molecular Mechanics parameters for TY active site optimization.

Table S3. Template identification by using blast, psi-blast and hhsearch tools.

Table S4. PROCHECK results for hTY (homology model).

Table S5. RMSD values (Å) measured between Copper Binding Histidines (HA–F) of scTY, retrieved after the application of the optimization protocols (O1k, O1r, O2k, O2r), and the original crystallographic structure (PDB ID 2ahk).

Table S6. RMSD values (Å) measured between Copper Binding Histidines (HA–F) of the O1k optimized hTY model and TY crystal structures (PDB ID 2ahk, 1bug, 3nq1, 2y9x).

Table S7. Conserved residues analysis between the hTY active pocket and scTY (PDB ID 2ahk), ibCO (PDB ID 1bug), bmTY (PDB ID 3nq1), abTY (PDB ID 2y9x).

cbdd12306-sup-0002-AppendixS1-met_hTyrosinase.pdbapplication/program database158KAppendix S1. Met hTyrosinase.
cbdd12306-sup-0003-AppendixS2-WAT1.pdbapplication/program database0KAppendix S2. WAT1.
cbdd12306-sup-0004-AppendixS3-WAT2.pdbapplication/program database0KAppendix S3. WAT2.
cbdd12306-sup-0005-AppendixS4-WAT3.pdbapplication/program database0KAppendix S4. WAT3.
cbdd12306-sup-0006-AppendixS5-WATo2.pdbapplication/program database0KAppendix S5. WATo2.
cbdd12306-sup-0007-AppendixS6-WATx.pdbapplication/program database0KAppendix S6. WATx

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