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)
CHEMBL1096960			H-NYKSTYCVLSNNYRIVVEFD-OH name=CHEMBL1096960
CHEMBL1977629			[NTerm_700]-FFL-[CTerm_663] name=CHEMBL1977629
CHEMBL390032			[NTerm_700]-V[Res_1703][Nva]-[CTerm_1059] name=CHEMBL390032
CHEMBL1253409			H-YTTFKYLQTLNKSLYDSIYK-OH name=CHEMBL1253409
CHEMBL2114043			[NTerm_390]-VLS-OH name=CHEMBL2114043
CHEMBL2172464			H-{d}AFK-[CTerm_773] name=CHEMBL2172464
CHEMBL607401			H-{d}[Res_966]{d}[Res_895][Res_304]-OH name=CHEMBL607401
CHEMBL275709			[NTerm_1479]-SY{d}[Res_1340]LRP-[CTerm_258] name=CHEMBL275709
CHEMBL1673129			[NTerm_621]-KL{d}LK-OH name=CHEMBL1673129
CHEMBL3037888			H-[Res_1418]SRGDW-OH name=CHEMBL3037888
CHEMBL83811			H-FFH-[NH2] name=CHEMBL83811
CHEMBL2332875			[acetyl]-G[Res_2239]VKIKK-OH name=CHEMBL2332875
CHEMBL2304079			H-RPKP{d}VVFFGL{d}M-[CTerm_810] name=CHEMBL2304079
CHEMBL2304106			H-RPKPQQFFGLM-[CTerm_843] name=CHEMBL2304106
CHEMBL437988			[acetyl]-F[Orn]P{d}[Res_1667]{d}[Res_870]{d}F-[NH2] name=CHEMBL437988
CHEMBL2111105			H-AGYKPDEGKRGDACEGDSGGPFV-[NH2] name=CHEMBL2111105
CHEMBL1271575			H-FRK-OH name=CHEMBL1271575
CHEMBL3038098			H-RRP[Res_1418]G[Res_2944]S[Res_895][Res_2552]R-OH name=CHEMBL3038098
CHEMBL557188			H-Y{d}AGF[Nle]PLW-[CTerm_414] name=CHEMBL557188
CHEMBL97722			H-[Res_2708]{d}[Res_1276]LR-OH name=CHEMBL97722

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.