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)
CHEMBL2372195			H-YAGF[Res_1354]-[NH2] name=CHEMBL2372195
CHEMBL506492			H-TPRERRAKKRG-OH name=CHEMBL506492
CHEMBL384782			H-{d}C(1)[Res_2141]F{d}QNC(1){d}PRG-[NH2] name=CHEMBL384782
CHEMBL20370			[acetyl]-FLE-OH name=CHEMBL20370
CHEMBL2371100			H-{d}C(1)FY{d}[Res_325]KTFC(1)-OH name=CHEMBL2371100
CHEMBL1213220			H-TKCFQWQRNMRKVR-OH name=CHEMBL1213220
CHEMBL415393			H-HFRWGK{d}AV-[NH2] name=CHEMBL415393
CHEMBL304260			[acetyl]-[Res_1601]LEGIW-OH name=CHEMBL304260
CHEMBL438398			H-FGGFTG[Res_2168]RKSARKLANQ-[NH2] name=CHEMBL438398
CHEMBL278300			[NTerm_1130]-YVVNDL-OH name=CHEMBL278300
CHEMBL217383			H-{d}RP{d}K{d}P{d}Q{d}Q{d}FFGLM-[NH2] name=CHEMBL217383
CHEMBL1206334			H-[Res_1873][Nle]GW[Nle]DF-[NH2] name=CHEMBL1206334
CHEMBL1201334			H-[PyGlu]HWSY{d}WLRPG-[NH2] name=CHEMBL1201334
CHEMBL1098991			(cyclo)-{d}P[Res_1724]V[Orn]L{d}P[Res_1724]V[Orn]L-(cyclo) name=CHEMBL1098991
CHEMBL405905			(cyclo)-[N(Me)Bmt(E)][Abu][MeGly][MeLeu]V[MeLeu]A[Res_2256][MeLeu][MeLeu][MeVal]-(cyclo) name=CHEMBL405905
CHEMBL160353			[acetyl]-[PhTyr]LP{d}Q{d}T-[NH2] name=CHEMBL160353
CHEMBL111195			[NTerm_835]-[Res_1593]T[Res_1036]-[CTerm_810] name=CHEMBL111195
CHEMBL591902			[NTerm_37]-{d}[Res_733]{d}[Res_733]{d}[Res_733]{d}[Res_733]-[NH2] name=CHEMBL591902
CHEMBL603310			[acetyl]-EPQG{d}[Res_488]YL-[CTerm_842] name=CHEMBL603310
CHEMBL100609			[NTerm_700]-W[Res_2753]DF-[NH2] name=CHEMBL100609

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.