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 ID	ChEMBL structure	Converted sequence image	Proteax PLN (Protein Line Notation)
CHEMBL267165			[acetyl]-DTEDVV{d}P-[CTerm_335] name=CHEMBL267165
CHEMBL1202120			H-{d}[Res_1724]PR-[CTerm_364] name=CHEMBL1202120
CHEMBL2252934			[NTerm_1671]-WKLFKKILKVL-[NH2] name=CHEMBL2252934
CHEMBL267964			[acetyl]-KWKSFLKTFKSLKKTVLHTALKLISS-[NH2] name=CHEMBL267964
CHEMBL1213649			H-APWCSTRV-OH name=CHEMBL1213649
CHEMBL501366			H-{d}APRERRRKKRG-[NH2] name=CHEMBL501366
CHEMBL21196			[NTerm_1216]-PIV-[CTerm_810] name=CHEMBL21196
CHEMBL576105			(cyclo)-NYI{d}ASR-(cyclo) name=CHEMBL576105
CHEMBL414009			[acetyl]-DTEDVV{d}P-[CTerm_50] name=CHEMBL414009
CHEMBL1784770			[acetyl]-[PhSer]PAF-[NH2] name=CHEMBL1784770
CHEMBL427943			H-HAEGTFTSDVSSYLEGQAA[Res_783]EFIAWLVRGRG-OH name=CHEMBL427943
CHEMBL137754			(cyclo)-{d}PA{d}LWD-(cyclo) name=CHEMBL137754
CHEMBL1076102			[NTerm_1338]-[Res_128]HY-[CTerm_88] name=CHEMBL1076102
CHEMBL268372			[acetyl]-ITMFKVVYK-[NH2] name=CHEMBL268372
CHEMBL509545			H-TPRAARRKKRG-OH name=CHEMBL509545
CHEMBL58245			[NTerm_700]-Y[Res_1789]F-[CTerm_663] name=CHEMBL58245
CHEMBL53181			H-CFWKYCV-OH name=CHEMBL53181
CHEMBL445530			H-HSDGIFADSYSRYRKQMAVKKYLAAVL-[NH2] name=CHEMBL445530
CHEMBL103939			H-DT[Res_2600]VGL[Res_1667]-[NH2] name=CHEMBL103939
CHEMBL428331			H-SFRNGVGTGMKKASFQRAKS-OH name=CHEMBL428331

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:

N-terminals, 1699 structures, 420 kB
C-terminals, 1270 structures, 333 kB
Residues, 3030 structures, 726 kB

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:

Residue names update script, 143 name assigments, 18 kB

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.