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 | Protoporphyrin IX containing NI(II) | Ligand Info | |||
| Canonical SMILES | CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.[Ni+2] | ||||
| InChI | 1S/C34H34N4O4.Ni/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2 | ||||
| InChIKey | IJROJBFZULUEEG-UHFFFAOYSA-L | ||||
| PubChem Compound ID | 4368974 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6KA9 Crosslinked alpha(Fe-CO)-beta(Ni) human hemoglobin A in the T quaternary structure at 95 K: Dark | ||||||
| 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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LEU31
3.745
THR38
4.112
PHE41
3.626
PHE42
3.740
SER44
4.539
PHE45
3.988
HIS63
3.186
LYS66
3.391
VAL67
3.431
ALA70
3.689
PHE71
3.927
|
|||||
| PDB ID: 6LCW Crosslinked alpha(Ni)-beta(Ni) human hemoglobin A in the T quaternary structure at 95 K: Dark | ||||||
| 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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|
|
LEU31
3.787
THR38
4.339
PHE41
3.714
PHE42
3.768
SER44
4.666
PHE45
4.149
HIS63
3.261
LYS66
3.379
VAL67
3.455
ALA70
3.681
PHE71
3.992
|
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| 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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|
|
LEU31
3.827
THR38
4.345
PHE41
3.706
PHE42
3.765
SER44
4.742
PHE45
4.154
HIS63
3.297
LYS66
3.395
VAL67
3.457
ALA70
3.683
PHE71
3.989
|
|||||
| PDB ID: 6KAE Crosslinked alpha(Fe-CO)-beta(Ni) 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .B:31 or .B:38 or .B:41 or .B:42 or .B:44 or .B:45 or .B:63 or .B:66 or .B:67 or .B:70 or .B:71 or .B:85 or .B:88 or .B:91 or .B:92 or .B:96 or .B:98 or .B:102 or .B:103 or .B:106 or .B:137 or .B:141; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU31
3.867
THR38
4.279
PHE41
3.698
PHE42
3.787
SER44
4.746
PHE45
4.090
HIS63
3.265
LYS66
3.423
VAL67
3.417
ALA70
3.694
PHE71
3.962
|
|||||
| PDB ID: 1J3Y Direct observation of photolysis-induced tertiary structural changes in human hemoglobin; Crystal structure of alpha(Fe)-beta(Ni) hemoglobin (laser photolysed) | ||||||
| Method | X-ray diffraction | Resolution | 1.55 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 .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .B:28 or .B:31 or .B:32 or .B:38 or .B:41 or .B:42 or .B:44 or .B:45 or .B:63 or .B:66 or .B:67 or .B:70 or .B:71 or .B:85 or .B:88 or .B:91 or .B:92 or .B:96 or .B:98 or .B:102 or .B:103 or .B:106 or .B:137 or .B:141; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU28
4.944
LEU31
3.665
LEU32
4.955
THR38
4.087
PHE41
3.727
PHE42
3.593
SER44
4.518
PHE45
3.916
HIS63
3.201
LYS66
3.478
VAL67
3.499
ALA70
3.626
|
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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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .B:28 or .B:31 or .B:32 or .B:38 or .B:41 or .B:42 or .B:44 or .B:45 or .B:63 or .B:66 or .B:67 or .B:70 or .B:71 or .B:85 or .B:88 or .B:91 or .B:92 or .B:96 or .B:98 or .B:102 or .B:103 or .B:106 or .B:137 or .B:141; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU28
5.000
LEU31
3.680
LEU32
4.887
THR38
4.137
PHE41
3.682
PHE42
3.683
SER44
4.551
PHE45
3.936
HIS63
3.162
LYS66
3.449
VAL67
3.556
ALA70
3.717
|
|||||
| PDB ID: 1FN3 CRYSTAL STRUCTURE OF NICKEL RECONSTITUTED HEMOGLOBIN-A CASE FOR PERMANENT, T-STATE HEMOGLOBIN | ||||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [3] |
| PDB Sequence |
VHLTPEEKSA
10 VTALWGKVNV20 DEVGGEALGR30 LLVVYPWTQR40 FFESFGDLST50 PDAVMGNPKV 60 KAHGKKVLGA70 FSDGLAHLDN80 LKGTFATLSE90 LHCDKLHVDP100 ENFRLLGNVL 110 VCVLAHHFGK120 EFTPPVQAAY130 QKVVAGVANA140 LAHKYH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .B:31 or .B:38 or .B:41 or .B:42 or .B:45 or .B:63 or .B:66 or .B:67 or .B:70 or .B:71 or .B:85 or .B:88 or .B:91 or .B:92 or .B:96 or .B:98 or .B:102 or .B:103 or .B:106 or .B:137 or .B:141; 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 Structure of Nickel Reconstituted Hemoglobin - A Case for Permanent, T-State Hemoglobin | ||||
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