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)
CHEMBL1940972			H-[Res_1218]VL-[CTerm_178] name=CHEMBL1940972
CHEMBL368297			[acetyl]-LGG-OH name=CHEMBL368297
CHEMBL388297			(cyclo)-F[MeGly]L{d}VV-(cyclo) name=CHEMBL388297
CHEMBL1773722			H-IS[Res_245]VNLDAEFRH-[NH2] name=CHEMBL1773722
CHEMBL26575			H-Y{d}AFEVVG-OH name=CHEMBL26575
CHEMBL404803			H-R{d}W{d}FI{d}FHKKW-[NH2] name=CHEMBL404803
CHEMBL409436			H-HHLGGAKQAGDV-OH name=CHEMBL409436
CHEMBL1256081			[NTerm_567]-RWF-[CTerm_1018] name=CHEMBL1256081
CHEMBL2370035			H-{d}RRP{d}[Res_1508]A[Res_258]S[Res_895]{d}[Res_2080]R-OH name=CHEMBL2370035
CHEMBL293707			[NTerm_1207]-VPV-[CTerm_707] name=CHEMBL293707
CHEMBL1075778			[NTerm_1227]-{d}HYF-OH name=CHEMBL1075778
CHEMBL2311586			H-[Res_1700][Res_1109][Res_308]-[CTerm_604] name=CHEMBL2311586
CHEMBL1189200			H-[Res_78][Res_2558]R-[Unknown_terminal_1] name=CHEMBL1189200 inline-mod=C-terminal,[Unknown_terminal_1],H1,QkNGTRECAX8oAwC9/lUA/90EAL3+VQEAARhSAgABGg==
CHEMBL410563			H-{d}S{d}S{d}C(1){d}[Res_1036]GG{d}RI{d}DRIF{d}R{d}C(1)-OH name=CHEMBL410563
CHEMBL1835325			[acetyl]-VDV[Res_1327]-[CTerm_1229] name=CHEMBL1835325
CHEMBL1793865			[NTerm_173]-K{d}PYIL-OH name=CHEMBL1793865
CHEMBL2369426			H-[Res_1719]HP-[NH2] name=CHEMBL2369426
CHEMBL578233			[NTerm_714]-LPA-[NH2] name=CHEMBL578233
CHEMBL71658			[NTerm_700]-WLD-[CTerm_948] name=CHEMBL71658
CHEMBL411860			H-{d}C(1){d}K{d}FFW[Res_2253]TYTSC(1)-OH name=CHEMBL411860

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.