Converting ChEMBL to sequence

This page gives you access to a subset of ChEMBL that has been converted to Protein Line Notation. A total of 27142 structures out of 39123 "peptide-like" structures have been successfully converted. More details on the conversion process can be found beneath the structure table.


ChEMBL ID contains
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20 randomly selected converted structures

ChEMBL IDChEMBL structureConverted sequence imageProteax PLN (Protein Line Notation)
CHEMBL2370267[NTerm_1622]-[Res_779]GTVT-[NH2] name=CHEMBL2370267
CHEMBL367094[NTerm_700]-DPF-[CTerm_394] name=CHEMBL367094
CHEMBL2335198H-[Res_1902]G{d}RG{d}D-OH name=CHEMBL2335198
CHEMBL2336646[formyl]-ML{d}[Res_2440]-OH name=CHEMBL2336646
CHEMBL412741(cyclo)-PF{d}FNFYV[Orn]L{d}F-(cyclo) name=CHEMBL412741
CHEMBL2369852H-[PyGlu]HWS{d}[Res_1738][Res_1738]L[Res_2151]P{d}A-[NH2] name=CHEMBL2369852
CHEMBL229444[NTerm_700]-[Res_2057]L[Res_879]-[CTerm_373] name=CHEMBL229444
CHEMBL320439[NTerm_1109]-GRRI-[CTerm_810] name=CHEMBL320439
CHEMBL414388(cyclo)-[N(Me)Bmt(E)][Abu][MeGly][MeLeu]V[MeLeu]A[Res_696][MeLeu][MeLeu][MeVal]-(cyclo) name=CHEMBL414388
CHEMBL206344(cyclo)-DGFV{d}R-(cyclo) name=CHEMBL206344
CHEMBL334347[NTerm_1024]-[Res_1354][Asp(pyrrol-1-yl)][Res_791]-[CTerm_1020] name=CHEMBL334347
CHEMBL1241194(cyclo)-LL{d}[Res_733]{d}L{d}V-(cyclo) name=CHEMBL1241194
CHEMBL336019H-[Res_1892]C(1)F{d}[Res_3018](1)-OH name=CHEMBL336019
CHEMBL265358(cyclo)-[N(Me)Bmt(E)][Abu][MeGly][MeLeu]V[MeLeu]A[Res_104][MeLeu][MeLeu][MeVal]-(cyclo) name=CHEMBL265358
CHEMBL355764[NTerm_60]-[Res_1053]N-[CTerm_827] name=CHEMBL355764
CHEMBL267752[acetyl]-DE[Res_1724]E[Res_2201]C-[CTerm_63] name=CHEMBL267752
CHEMBL402652[NTerm_836]-[Res_1354][Res_481][Res_1514]-OH name=CHEMBL402652
CHEMBL115699[acetyl]-[Res_14][Res_1053]N-[CTerm_827] name=CHEMBL115699
CHEMBL405581H-EHWSY[Res_1573]LR{d}PG-[NH2] name=CHEMBL405581
CHEMBL1081048[NTerm_801]-PGF-OH name=CHEMBL1081048

Conversion process

All structures in the ChEMBL 19 database were downloaded as an SD file and, with the help of KNIME, probable "peptide-like" structures were identified. The "peptide-like" structures were defined as those containing a substructure of three connected glysines. This yielded a "peptide-like" subset of 39123 structures.

The peptide subset was loaded into a PostgreSQL database table and the Biochemfusion Proteax cartridge was used to convert structures, when possible, to sequences. The first conversion took 87 seconds and produced 27142 converted sequences.

You can download the full set of produced sequences (TAB-separated file with ChEMBL ID + PLN, ~11MB).

All found unknown residues and terminal structures were embedded as inline structures in the first round of produced PLN. The embedded structures were then de-duplicated and extracted. You can download the structure sets in gzip-ed SD file format from here:

143 of the unknown residue structures have been assigned well-defined names by NextMove Software's great Sugar & Splice tool (press the "Biologics" button). Many thanks to Roger Sayle at NextMove Software for processing this subset of residues with Sugar & Splice.

NextMove's residue names can be applied to a Proteax modification database (where the above SD files have been imported) by the following SQL script:

The currently produced PLN has been generated after all the above data has been loaded into Proteax's database of known structures. As you will see, most of the non-natural residues and terminals have auto-generated names based on sequential numbers.