Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T14755 | Target Info | |||
| Target Name | TNF related activation protein (CD40LG) | ||||
| Synonyms | Tumor necrosis factor ligand superfamily member 5; TRAP; TNFSF5; TNF-related activation protein; T-cell antigen Gp39; T cell antigen Gp39; CD40L; CD40-L; CD40 ligand; CD154 antigen; CD154 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CD40LG | ||||
| Biochemical Class | Cytokine: tumor necrosis factor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (S)-2-Amino-4-(7-hydroxy-2-oxo-2H-chromen-4-YL)butanoic acid | Ligand Info | |||
| Canonical SMILES | C1=CC2=C(C=C1O)OC(=O)C=C2CCC(C(=O)O)N | ||||
| InChI | 1S/C13H13NO5/c14-10(13(17)18)4-1-7-5-12(16)19-11-6-8(15)2-3-9(7)11/h2-3,5-6,10,15H,1,4,14H2,(H,17,18)/t10-/m0/s1 | ||||
| InChIKey | QEQAKQQRJFWPOR-JTQLQIEISA-N | ||||
| PubChem Compound ID | 57523941 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6W9G Crystal Structure of the Fab fragment of humanized 5c8 antibody containing the fluorescent non-canonical amino acid L-(7-hydroxycoumarin-4-yl)ethylglycine in complex with CD40L at pH 6.8 | ||||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [1] |
| PDB Sequence |
NPQIAAHVIS
128 EASSKTSVLQ139 WAEKGYYTMS149 NNLVTLENGK159 QLTVKRQGLY169 YIYAQVTFCS 179 NRAPFIASLC194 LKSPGRFERI204 LLRAANTHSS214 AKPCGQQSIH224 LGGVFELQPG 234 ASVFVNVTDP244 SQVSHGTGFT254 SFGLLKL
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| PDB ID: 7SGM Crystal structure of a Fab variant containing a fluorescent noncanonical amino acid with blocked excited state proton transfer and in complex with its antigen, CD40L | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
NPQIAAHVIS
128 EASSKSVLQW140 AEKGYYTMSN150 NLVTLENGKQ160 LTVKRQGLYY170 IYAQVTFCSN 180 REAPFIASLC194 LKSPGRFERI204 LLRAANTHSS214 AKPCGQQSIH224 LGGVFELQPG 234 ASVFVNVTDP244 SQVSHGTGFT254 SFGLLKL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural Insights into How Protein Environments Tune the Spectroscopic Properties of a Noncanonical Amino Acid Fluorophore. Biochemistry. 2020 Sep 22;59(37):3401-3410. | ||||
| REF 2 | Structural Basis for Blocked Excited State Proton Transfer in a Fluorescent, Photoacidic Non-Canonical Amino Acid-Containing Antibody Fragment. J Mol Biol. 2022 Apr 30;434(8):167455. | ||||
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