Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T31825 | Target Info | |||
| Target Name | Hemoglobin subunit beta (HBB) | ||||
| Synonyms | LVVhemorphin7; Hemoglobin beta chain; Betaglobin; Beta-globin | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | HBB | ||||
| Biochemical Class | Pore-forming globin | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 1H-1,2,3-Triazole-4-thiol | Ligand Info | |||
| Canonical SMILES | C1=NNNC1=S | ||||
| InChI | 1S/C2H3N3S/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) | ||||
| InChIKey | LLCOQBODWBFTDD-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3034185 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6BWP Crystal structure of Deoxy Hemoglobin in complex with beta Cys93 modifying agent, TD3 | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
VHLTPEEKSA
10 VTALWGKVNV20 DEVGGEALGR30 LLVVYPWTQR40 FFESFGDLST50 PDAVMGNPKV 60 KAHGKKVLGA70 FSDGLAHLDN80 LKGTFATLSE90 LHCDKLHVDP100 ENFRLLGNVL 110 VCVLAHHFGK120 EFTPPVQAAY130 QKVVAGVANA140 LAHKYH
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| PDB ID: 6BWU Crystal structure of carboxyhemoglobin in complex with beta Cys93 modifying agent, TD3 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
VHLTPEEKSA
10 VTALWGKVNV20 DEVGGEALGR30 LLVVYPWTQR40 FFESFGDLST50 PDAVMGNPKV 60 KAHGKKVLGA70 FSDGLAHLDN80 LKGTFATLSE90 LHCDKLHVDP100 ENFRLLGNVL 110 VCVLAHHFGK120 EFTPPVQAAY130 QKVVAGVANA140 LAH
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A Triazole Disulfide Compound Increases the Affinity of Hemoglobin for Oxygen and Reduces the Sickling of Human Sickle Cells. Mol Pharm. 2018 May 7;15(5):1954-1963. | ||||
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