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 | Fumaraldehyde | Ligand Info | |||
| Canonical SMILES | C(=CC=O)C=O | ||||
| InChI | 1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+ | ||||
| InChIKey | JGEMYUOFGVHXKV-OWOJBTEDSA-N | ||||
| PubChem Compound ID | 5287477 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6LCX Crosslinked alpha(Ni)-beta(Ni) human hemoglobin A in the T quaternary structure at 95 K: Light | ||||||
| Method | X-ray diffraction | Resolution | 1.40 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: 1J41 Direct observation of photolysis-induced tertiary structural changes in human haemoglobin; Crystal structure of alpha(Ni)-beta(Fe) hemoglobin (laser photolysed) | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [2] |
| 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: 6KAI Crosslinked alpha(Ni)-beta(Fe) human hemoglobin A in the T quaternary structure at 95 K: Light | ||||||
| Method | X-ray diffraction | Resolution | 1.45 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: 1UIW Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked between Lys 82beta1 and Lys 82beta2 | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| PDB Sequence |
VHLTPEEKSA
10 VTALWGKVNV20 DEVGGEALGR30 LLVVYPWTQR40 FFESFGDLST50 PDAVMGNPKV 60 KAHGKKVLGA70 FSDGLAHLDN80 LKGTFATLSE90 LHCDKLHVDP100 ENFRLLGNVL 110 VCVLAHHFGK120 EFTPPVQAAY130 QKVVAGVANA140 LAHKYH
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2FU or .2FU2 or .2FU3 or :32FU;style chemicals stick;color identity;select .B:82; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1J3Z Direct observation of photolysis-induced tertiary structural changes in human haemoglobin; Crystal structure of alpha(Fe-CO)-beta(Ni) hemoglobin (laser unphotolysed) | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [2] |
| PDB Sequence |
VHLTPEEKSA
10 VTALWGKVNV20 DEVGGEALGR30 LLVVYPWTQR40 FFESFGDLST50 PDAVMGNPKV 60 KAHGKKVLGA70 FSDGLAHLDN80 LKGTFATLSE90 LHCDKLHVDP100 ENFRLLGNVL 110 VCVLAHHFGK120 EFTPPVQAAY130 QKVVAGVANA140 LAHKYH
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2FU or .2FU2 or .2FU3 or :32FU;style chemicals stick;color identity;select .B:82; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Direct observation of ligand migration within human hemoglobin at work. Proc Natl Acad Sci U S A. 2020 Mar 3;117(9):4741-4748. | ||||
| REF 2 | Direct observation of photolysis-induced tertiary structural changes in hemoglobin. Proc Natl Acad Sci U S A. 2003 Jun 10;100(12):7039-44. | ||||
| REF 3 | Crystal structures of unliganded and half-liganded human hemoglobin derivatives cross-linked between Lys 82beta1 and Lys 82beta2. Biochemistry. 2004 Jul 13;43(27):8711-7. | ||||
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