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)
CHEMBL300665[NTerm_239]-{d}V{d}A{d}E{d}F-OH name=CHEMBL300665
CHEMBL2370372H-[PyGlu]ADPNKF[Res_1703]GLM-[NH2] name=CHEMBL2370372
CHEMBL413015H-RPKPQQWFGLM-[NH2] name=CHEMBL413015
CHEMBL2180084(cyclo)-[Res_3006]R[Res_1340]G{d}Y-(cyclo) name=CHEMBL2180084
CHEMBL108815H-DEVV{d}P-[CTerm_1023] name=CHEMBL108815
CHEMBL1790590(cyclo)-{d}[Res_78][Res_871][Res_2141]I-(cyclo) name=CHEMBL1790590
CHEMBL1183449H-RYLP-[CTerm_1035] name=CHEMBL1183449
CHEMBL439494H-ELYGNKPRRPYI-OH name=CHEMBL439494
CHEMBL393182[NTerm_700]-FLI-[CTerm_131] name=CHEMBL393182
CHEMBL1185311H-[Res_1760]AG-[CTerm_507] name=CHEMBL1185311
CHEMBL336863H-YGGFLE-[NH2] name=CHEMBL336863
CHEMBL509594H-AAAERRRKKRV-OH name=CHEMBL509594
CHEMBL2012889(cyclo)-PEVFLMC-(cyclo) name=CHEMBL2012889
CHEMBL1255708H-FIKHFIHRFGGGFKKFWKWFRRF-[NH2] name=CHEMBL1255708
CHEMBL504736[NTerm_256]-IHPF-OH name=CHEMBL504736
CHEMBL2369528[NTerm_57]-LFGGY-OH name=CHEMBL2369528
CHEMBL1241198(cyclo)-[MeLeu]LF{d}LV-(cyclo) name=CHEMBL1241198
CHEMBL539592H-Y{d}[Res_1460]G[Res_1593]P-[NH2] name=CHEMBL539592
CHEMBL451830H-YPWF-[CTerm_786] name=CHEMBL451830
CHEMBL7486[NTerm_17]-F{d}LF{d}LF-OH name=CHEMBL7486

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.