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

Search is done within records with converted sequences only. Result listing is limited to max. 100 records.

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20 randomly selected converted structures

ChEMBL ID	ChEMBL structure	Converted sequence image	Proteax PLN (Protein Line Notation)
CHEMBL405754			[acetyl]-{d}[Res_1340]{d}[Res_1788]{d}[Res_1343]S[Res_569][Res_2950]LIP-[CTerm_23] name=CHEMBL405754
CHEMBL2093070			[NTerm_213]-{d}PIV-[CTerm_810] name=CHEMBL2093070
CHEMBL272084			[NTerm_364]-RFYRIK-[NH2] name=CHEMBL272084
CHEMBL352286			[NTerm_700]-{d}EEL-[CTerm_810] name=CHEMBL352286
CHEMBL383674			[NTerm_1671]-[Res_2674]AL-[CTerm_912] name=CHEMBL383674
CHEMBL1622654			H-[Res_1700]{d}VP-[CTerm_1086] name=CHEMBL1622654
CHEMBL448360			H-{d}[Res_966]{d}[Res_895]D-[CTerm_1139] name=CHEMBL448360
CHEMBL20034			H-PTDVGAFAF-OH name=CHEMBL20034
CHEMBL2369803			[NTerm_289]-APRQ-OH name=CHEMBL2369803
CHEMBL1965500			[NTerm_1348]-SPFL-[CTerm_810] name=CHEMBL1965500
CHEMBL1160915			H-GFK-[CTerm_333] name=CHEMBL1160915
CHEMBL72006			[NTerm_820]-LLY-[CTerm_446] name=CHEMBL72006
CHEMBL246479			H-[Res_1923]SGFLT-OH name=CHEMBL246479
CHEMBL385981			H-HLYQGCQVV-OH name=CHEMBL385981
CHEMBL1644433			H-AEEEIYGE[Res_1728]EAKKKK-[NH2] name=CHEMBL1644433
CHEMBL1949724			H-LVPPFFLII-OH name=CHEMBL1949724
CHEMBL281346			[NTerm_1161]-DIYA-OH name=CHEMBL281346
CHEMBL89270			H-HFRW-[NH2] name=CHEMBL89270
CHEMBL504259			H-TPQRARRRKKRC-OH name=CHEMBL504259
CHEMBL1240918			(cyclo)-RDYDG-(cyclo) name=CHEMBL1240918

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.