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Add TMT 10plex modifications #378
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@@ -1032,6 +1032,12 @@ TMT6plex@H 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label | |||||
| TMT6plex@Protein_N-term 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 | ||||||
| TMT6plex@Any_N-term 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 | ||||||
| TMT6plex@K 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 | ||||||
| TMT10plex@T 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 | ||||||
| TMT10plex@S 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 | ||||||
| TMT10plex@H 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 | ||||||
| TMT10plex@Protein_N-term 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 | ||||||
| TMT10plex@Any_N-term 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 C(=O)CCCNC(=O)CN1C(C)CCC1C 0.0 | ||||||
| TMT10plex@K 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 CC1N(CC(NCCC(NCCCC[C@H](N)C(=O)O)=O)=O)C(C)CCC1 0.0 | ||||||
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There was a problem hiding this comment. The modification name 'TMT10plex' is inconsistent with the existing 'TMT6plex' naming pattern. Based on the PR title mentioning 'TMT 10plex', this should likely be 'TMT10plex' throughout, but verify this matches the expected naming convention for 10-plex TMT modifications in the codebase. |
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| BEMAD_C@C 120.0245 120.1701 H(8)C(4)O(2)S(1) 0.0 Chemical derivative 736 0.0 | ||||||
| TMT2plex@H 225.155833 225.2921 H(20)C(11)13C(1)N(2)O(2) 0.0 Isotopic label 738 0.0 | ||||||
| TMT2plex@S 225.155833 225.2921 H(20)C(11)13C(1)N(2)O(2) 0.0 Isotopic label 738 0.0 | ||||||
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@@ -2697,8 +2703,8 @@ TMTpro@T 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2 | |||||
| TMTpro@S 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2016 0.0 | ||||||
| TMTpro@H 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2016 0.0 | ||||||
| TMTpro@Protein_N-term 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2016 0.0 | ||||||
| TMTpro@Any_N-term 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2016 C(=O)CCCNC(=O)CCCNC(=O)C1N(CC(C)C)CCC1 0.0 | ||||||
| TMTpro@K 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2016 CC(CN1C(C(NCCC(NCCC(NCCCC[C@H](N)C(=O)O)=O)=O)=O)CCC1)C 0.0 | ||||||
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There was a problem hiding this comment. The SMILES structures added for TMT10plex@K and TMTpro@K contain embedded lysine residues (NCCCCC@HC(=O)O). Verify these represent the modification attachment to lysine correctly, as including the full amino acid in the SMILES may cause issues with mass calculations or structure interpretation depending on how these are processed downstream.
Suggested change
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| TMTpro_zero@S 295.189592 295.3773 H(25)C(15)N(3)O(3) 0.0 Chemical derivative 2017 0.0 | ||||||
| TMTpro_zero@H 295.189592 295.3773 H(25)C(15)N(3)O(3) 0.0 Chemical derivative 2017 0.0 | ||||||
| TMTpro_zero@Protein_N-term 295.189592 295.3773 H(25)C(15)N(3)O(3) 0.0 Chemical derivative 2017 0.0 | ||||||
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Using this product sheet as reference, I think the smiles string is incorrect
The smiles currently evaluates to:
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Suggested edit:
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Thanks for catching this! I'm a bit confused tbh. I reviewed this quite thoroughly