pr1 nanopeptide   Click here for help

GtoPdb Ligand ID: 8263

Compound class: Peptide or derivative
Comment: PR1 nanopeptide is is a nonapeptide sequence found in human proteinase 3 (PRTN3) and ELA2 which is expressed as a leukemia-associated antigen [1]. PR1 nanopeptide elicits potent binding to HLA-A2.1.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES OC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(O)C)C(C)C)CC(=O)N)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)N)CC(C)C)CCC(=O)N
Isomeric SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChI InChI=1S/C45H79N11O15/c1-19(2)16-27(40(65)52-29(18-31(47)59)41(66)54-34(22(7)8)43(68)56-36(24(11)57)44(69)55-35(23(9)10)45(70)71)51-38(63)26(13-15-32(60)61)49-37(62)25(12-14-30(46)58)50-39(64)28(17-20(3)4)53-42(67)33(48)21(5)6/h19-29,33-36,57H,12-18,48H2,1-11H3,(H2,46,58)(H2,47,59)(H,49,62)(H,50,64)(H,51,63)(H,52,65)(H,53,67)(H,54,66)(H,55,69)(H,56,68)(H,60,61)(H,70,71)/t24-,25+,26+,27+,28+,29+,33+,34+,35+,36+/m1/s1
InChI Key WOACUGNMTZAEJZ-GXLXRQKGSA-N
References
1. el-Shami K, Smith BD. (2008)
Immunotherapy for myeloid leukemias: current status and future directions.
Leukemia, 22 (9): 1658-64. [PMID:18563174]
2. Molldrem J, Dermime S, Parker K, Jiang YZ, Mavroudis D, Hensel N, Fukushima P, Barrett AJ. (1996)
Targeted T-cell therapy for human leukemia: cytotoxic T lymphocytes specific for a peptide derived from proteinase 3 preferentially lyse human myeloid leukemia cells.
Blood, 88 (7): 2450-7. [PMID:8839835]
3. Molldrem JJ, Clave E, Jiang YZ, Mavroudis D, Raptis A, Hensel N, Agarwala V, Barrett AJ. (1997)
Cytotoxic T lymphocytes specific for a nonpolymorphic proteinase 3 peptide preferentially inhibit chronic myeloid leukemia colony-forming units.
Blood, 90 (7): 2529-34. [PMID:9326217]
4. Molldrem JJ, Lee PP, Wang C, Champlin RE, Davis MM. (1999)
A PR1-human leukocyte antigen-A2 tetramer can be used to isolate low-frequency cytotoxic T lymphocytes from healthy donors that selectively lyse chronic myelogenous leukemia.
Cancer Res, 59 (11): 2675-81. [PMID:10363991]