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 | Efaproxyn | Ligand Info | |||
| Canonical SMILES | CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C | ||||
| InChI | 1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) | ||||
| InChIKey | BNFRJXLZYUTIII-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 122335 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1G9V HIGH RESOLUTION CRYSTAL STRUCTURE OF DEOXY HEMOGLOBIN COMPLEXED WITH A POTENT ALLOSTERIC EFFECTOR | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| PDB Sequence |
VHLTPEEKSA
210 VTALWGKVNV220 DEVGGEALGR230 LLVVYPWTQR240 FFESFGDLST250 PDAVMGNPKV 260 KAHGKKVLGA270 FSDGLAHLDN280 LKGTFATLSE290 LHCDKLHVDP300 ENFRLLGNVL 310 VCVLAHHFGK320 EFTPPVQAAY330 QKVVAGVANA340 LAHKYH
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| PDB ID: 5E29 Crystal Structure of Deoxygenated Hemoglobin in Complex with an Allosteric Effector and Nitric Oxide | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
HLTPEEKSAV
11 TALWGKVNVD21 EVGGEALGRL31 LVVYPWTQRF41 FESFGDLSTP51 DAVMGNPKVK 61 AHGKKVLGAF71 SDGLAHLDNL81 KGTFATLSEL91 HCDKLHVDPE101 NFRLLGNVLV 111 CVLAHHFGKE121 FTPPVQAAYQ131 KVVAGVANAL141 AHKYH
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | High-resolution crystal structure of deoxy hemoglobin complexed with a potent allosteric effector. Protein Sci. 2001 May;10(5):951-7. | ||||
| REF 2 | Design, Synthesis, and Investigation of Novel Nitric Oxide (NO)-Releasing Prodrugs as Drug Candidates for the Treatment of Ischemic Disorders: Insights into NO-Releasing Prodrug Biotransformation and Hemoglobin-NO Biochemistry. Biochemistry. 2015 Dec 15;54(49):7178-92. | ||||
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