Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T49493 | Target Info | |||
| Target Name | Hemoglobin (HB) | ||||
| Synonyms | Hemoglobin subunit alpha; Hemoglobin alpha chain; HBA1; Alpha-globin | ||||
| Target Type | Successful Target | ||||
| Gene Name | HBA2 | ||||
| Biochemical Class | Pore-forming globin | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Toluene | Ligand Info | |||
| Canonical SMILES | CC1=CC=CC=C1 | ||||
| InChI | 1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 | ||||
| InChIKey | YXFVVABEGXRONW-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 1140 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2DN1 1.25A resolution crystal structure of human hemoglobin in the oxy form | ||||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [1] |
| PDB Sequence |
LSPADKTNVK
11 AAWGKVGAHA21 GEYGAEALER31 MFLSFPTTKT41 YFPHFDLSHG51 SAQVKGHGKK 61 VADALTNAVA71 HVDDMPNALS81 ALSDLHAHKL91 RVDPVNFKLL101 SHCLLVTLAA 111 HLPAEFTPAV121 HASLDKFLAS131 VSTVLTSKYR141
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| PDB ID: 5E6E Crystal Structure of Carbonmonoxy Sickle Hemoglobin in R-State Conformation | ||||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [2] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
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| PDB ID: 3D7O Human hemoglobin, nitrogen dioxide anion modified | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
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| PDB ID: 4N8T Human hemoglobin nitric oxide adduct | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140
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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 .MBN or .MBN2 or .MBN3 or :3MBN;style chemicals stick;color identity;select .A:10 or .A:13 or .A:14 or .A:17 or .A:21 or .A:24 or .A:25 or .A:50 or .A:63 or .A:66 or .A:67 or .A:70 or .A:105 or .A:106 or .A:109 or .A:125 or .A:128 or .A:129; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 4NI1 Qauternary R CO-liganded hemoglobin structure in complex with a thiol containing compound | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [5] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
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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 .MBN or .MBN2 or .MBN3 or :3MBN;style chemicals stick;color identity;select .A:10 or .A:13 or .A:14 or .A:17 or .A:21 or .A:24 or .A:25 or .A:63 or .A:66 or .A:67 or .A:70 or .A:105 or .A:109 or .A:125 or .A:128 or .A:129; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3P5Q Ferric R-state human aquomethemoglobin | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSK
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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 .MBN or .MBN2 or .MBN3 or :3MBN;style chemicals stick;color identity;select .A:10 or .A:13 or .A:14 or .A:17 or .A:21 or .A:50 or .A:63 or .A:66 or .A:67 or .A:70 or .A:87 or .A:88 or .A:92 or .A:93 or .A:94 or .A:95 or .A:109 or .A:125 or .A:128 or .A:137 or .A:139; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1YZI A novel quaternary structure of human carbonmonoxy hemoglobin | ||||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [7] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
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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 .MBN or .MBN2 or .MBN3 or :3MBN;style chemicals stick;color identity;select .A:9 or .A:10 or .A:12 or .A:13 or .A:14 or .A:16 or .A:17 or .A:21 or .A:24 or .A:25 or .A:63 or .A:66 or .A:67 or .A:70 or .A:105 or .A:106 or .A:108 or .A:109 or .A:113 or .A:116 or .A:117 or .A:121 or .A:125 or .A:128 or .A:129; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN9
4.310
VAL10
4.277
ALA12
3.691
ALA13
3.432
TRP14
3.217
LYS16
3.409
VAL17
4.187
ALA21
4.058
TYR24
3.430
GLY25
3.805
ALA63
3.564
LEU66
3.710
THR67
3.445
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| PDB ID: 3ONZ Human tetrameric hemoglobin: proximal nitrite ligand at beta | ||||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [8] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140
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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 .MBN or .MBN2 or .MBN3 or :3MBN;style chemicals stick;color identity;select .A:10 or .A:13 or .A:14 or .A:17 or .A:21 or .A:24 or .A:25 or .A:63 or .A:66 or .A:67 or .A:70 or .A:105 or .A:108 or .A:109 or .A:125 or .A:128 or .A:129; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 1R1X Crystal structure of oxy-human hemoglobin Bassett at 2.15 angstrom | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [9] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVAPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
|
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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 .MBN or .MBN2 or .MBN3 or :3MBN;style chemicals stick;color identity;select .A:10 or .A:13 or .A:14 or .A:17 or .A:21 or .A:24 or .A:25 or .A:63 or .A:66 or .A:67 or .A:70 or .A:105 or .A:108 or .A:109 or .A:125 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 4NI0 Quaternary R3 CO-liganded hemoglobin structure in complex with a thiol containing compound | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [5] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
|
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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 .MBN or .MBN2 or .MBN3 or :3MBN;style chemicals stick;color identity;select .A:9 or .A:10 or .A:12 or .A:13 or .A:14 or .A:16 or .A:17 or .A:21 or .A:24 or .A:25 or .A:63 or .A:66 or .A:67 or .A:70 or .A:105 or .A:106 or .A:109 or .A:113 or .A:116 or .A:117 or .A:121 or .A:125 or .A:128 or .A:129; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN9
4.299
VAL10
3.754
ALA12
3.572
ALA13
3.430
TRP14
3.302
LYS16
3.471
VAL17
4.451
ALA21
4.261
TYR24
3.752
GLY25
4.416
ALA63
3.543
LEU66
3.598
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| PDB ID: 3D17 A triply ligated crystal structure of relaxed state human hemoglobin | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [10] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
|
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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 .MBN or .MBN2 or .MBN3 or :3MBN;style chemicals stick;color identity;select .A:10 or .A:13 or .A:14 or .A:17 or .A:21 or .A:63 or .A:66 or .A:67 or .A:70 or .A:109 or .A:125 or .A:128; 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 | 1.25 A resolution crystal structures of human haemoglobin in the oxy, deoxy and carbonmonoxy forms. J Mol Biol. 2006 Jul 14;360(3):690-701. | ||||
| REF 2 | Crystal structure of carbonmonoxy sickle hemoglobin in R-state conformation. J Struct Biol. 2016 Jun;194(3):446-50. | ||||
| REF 3 | The nitrite anion binds to human hemoglobin via the uncommon O-nitrito mode. Biochemistry. 2008 Aug 12;47(32):8247-9. | ||||
| REF 4 | Crystallographic characterization of the nitric oxide derivative of R-state human hemoglobin. Nitric Oxide. 2014 May 30;39:46-50. | ||||
| REF 5 | Identification of a small molecule that increases hemoglobin oxygen affinity and reduces SS erythrocyte sickling. ACS Chem Biol. 2014 Oct 17;9(10):2318-25. | ||||
| REF 6 | Structure of human R-state aquomethemoglobin at 2.0?? resolution. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2011 Jun 1;67(Pt 6):647-51. | ||||
| REF 7 | The enigma of the liganded hemoglobin end state: a novel quaternary structure of human carbonmonoxy hemoglobin. Biochemistry. 2005 Jun 14;44(23):8347-59. | ||||
| REF 8 | Crystallographic trapping of heme loss intermediates during the nitrite-induced degradation of human hemoglobin. Biochemistry. 2011 Oct 4;50(39):8323-32. | ||||
| REF 9 | Characterization of hemoglobin bassett (alpha94Asp-->Ala), a variant with very low oxygen affinity. Am J Hematol. 2004 Nov;77(3):268-76. | ||||
| REF 10 | A triply ligated crystal structure of relaxed state human hemoglobin | ||||
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