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)
CHEMBL216772			[NTerm_579]-EAVYFAHLDIIG-OH name=CHEMBL216772
CHEMBL412296			H-[PyGlu]GPPISIDLPLGLLRKMIEIEKQEKEKQQAANNRLLLDTI-OH name=CHEMBL412296
CHEMBL2372222			[NTerm_581]-ETAV-OH name=CHEMBL2372222
CHEMBL2371482			H-[Res_3026](1)G{d}HRGD{d}[Res_2141]RC(1)R-OH name=CHEMBL2371482
CHEMBL2164071			[acetyl]-SIINFEKLKLFAVWKITYKDT[Res_1269][Res_1269][Res_1269]KSS[Res_1377][Res_1377]-[NH2] name=CHEMBL2164071
CHEMBL2251915			H-KKLFKKILKFL-[NH2] name=CHEMBL2251915
CHEMBL1618025			H-[Res_1700]VV-[CTerm_994] name=CHEMBL1618025
CHEMBL2114043			[NTerm_390]-VLS-OH name=CHEMBL2114043
CHEMBL263599			H-RLLQETELV-OH name=CHEMBL263599
CHEMBL61900			[acetyl]-[Res_1601]LDGIW-OH name=CHEMBL61900
CHEMBL379910			H-GLQGRLQRLPQASGNHAAGILTM-OH name=CHEMBL379910
CHEMBL2079604			[acetyl]-[Res_921]MGWMDF-[NH2] name=CHEMBL2079604
CHEMBL406769			[NTerm_965]-{d}Y{d}C(1){d}F[Res_2394]WKTFC(1)-OH name=CHEMBL406769
CHEMBL378468			H-KLAGRW-[NH2] name=CHEMBL378468
CHEMBL411818			(cyclo)-[Res_1479]SG[Res_2719][Res_146][Res_2072]-(cyclo) name=CHEMBL411818
CHEMBL1773453			H-ISEVDLDAEFRH-[NH2] name=CHEMBL1773453
CHEMBL2370042			H-{d}RRP{d}[Res_1508]G{d}[Res_733]S[Res_895]{d}[Res_2080]R-OH name=CHEMBL2370042
CHEMBL2369412			H-[Res_1225]HP-[NH2] name=CHEMBL2369412
CHEMBL1784787			H-ISRST[PhSer]PTFNKQT-OH name=CHEMBL1784787
CHEMBL54363			H-LGL-OH name=CHEMBL54363

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.