Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Nitric oxide | Ligand Info | |||||
| Structure Description | Crystal Structure of Deoxygenated Hemoglobin in Complex with an Allosteric Effector and Nitric Oxide | PDB:5E29 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| 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 View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Efaproxyn | Ligand Info | |||||
| Structure Description | HIGH RESOLUTION CRYSTAL STRUCTURE OF DEOXY HEMOGLOBIN COMPLEXED WITH A POTENT ALLOSTERIC EFFECTOR | PDB:1G9V | ||||
| Method | X-ray diffraction | Resolution | 1.85 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Xenon | Ligand Info | |||||
| Structure Description | DEOXYGENATED STRUCTURE OF A DISTAL SITE HEMOGLOBIN MUTANT PLUS XE | PDB:2W72 | ||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | Yes | [3] |
| PDB Sequence |
> Chain A
VLSPADKTNV 10 KAAWGKVGAH20 AGEYGAEAYE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGQGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R> Chain B MHLTPEEKSA 10 VTALWGKVNV20 DEVGGEAYGR30 LLVVYPWTQR40 FFESFGDLST50 PDAVMGNPKV 60 KAQGKKVLGA70 FSDGLAHLDN80 LKGTFATLSE90 LHCDKLHVDP100 ENFRLLGNVL 110 VCVLAHHFGK120 EFTPPVQAAY130 QKVVAGVANA140 LAHKYH> Chain C MLSPADKTNV 10 KAAWGKVGAH20 AGEYGAEAYE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGQGK 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 .XE or .XE2 or .XE3 or :3XE;style chemicals stick;color identity;select .A:10 or .A:13 or .A:14 or .A:21 or .A:24 or .A:25 or .A:28 or .A:29 or .A:33 or .A:43 or .A:46 or .A:48 or .A:54 or .A:55 or .A:58 or .A:62 or .A:63 or .A:66 or .A:70 or .A:101 or .A:102 or .A:105 or .A:109 or .A:113 or .A:116 or .A:117 or .A:121 or .A:125 or .A:128 or .A:129 or .B:23 or .B:24 or .B:27 or .B:28 or .B:64 or .B:67 or .B:68 or .B:71 or .B:103 or .B:106 or .B:107 or .B:134 or .B:137 or .B:138 or .C:10 or .C:13 or .C:14 or .C:25 or .C:28 or .C:29 or .C:33 or .C:43 or .C:46 or .C:48 or .C:54 or .C:55 or .C:58 or .C:62 or .C:66 or .C:70 or .C:101 or .C:102 or .C:105 or .C:109 or .C:113 or .C:116 or .C:117 or .C:121 or .C:125 or .C:128 or .C:129; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL10[A]
4.593
ALA13[A]
3.540
TRP14[A]
2.186
ALA21[A]
3.515
TYR24[A]
4.111
GLY25[A]
3.793
ALA28[A]
3.973
TYR29[A]
4.231
PHE33[A]
4.348
PHE43[A]
3.420
PHE46[A]
2.393
LEU48[A]
3.917
GLN54[A]
3.776
VAL55[A]
3.669
GLN58[A]
3.880
VAL62[A]
3.393
ALA63[A]
4.231
LEU66[A]
4.330
VAL70[A]
4.333
LEU101[A]
3.805
SER102[A]
3.989
LEU105[A]
3.329
LEU109[A]
4.468
LEU113[A]
2.092
GLU116[A]
3.587
PHE117[A]
4.179
VAL121[A]
4.443
LEU125[A]
4.124
PHE128[A]
2.937
LEU129[A]
3.882
VAL23[B]
4.969
GLY24[B]
3.659
ALA27[B]
4.018
TYR28[B]
3.840
GLY64[B]
3.982
VAL67[B]
3.836
LEU68[B]
3.798
PHE71[B]
4.503
PHE103[B]
3.473
LEU106[B]
3.875
GLY107[B]
4.026
VAL134[B]
3.695
VAL137[B]
4.046
ALA138[B]
4.223
VAL10[C]
4.384
ALA13[C]
3.897
TRP14[C]
3.552
GLY25[C]
4.085
ALA28[C]
3.956
TYR29[C]
4.380
PHE33[C]
4.563
PHE43[C]
3.549
PHE46[C]
1.721
LEU48[C]
4.130
GLN54[C]
3.868
VAL55[C]
3.706
GLN58[C]
3.925
VAL62[C]
3.520
LEU66[C]
4.338
VAL70[C]
4.239
LEU101[C]
3.802
SER102[C]
4.129
LEU105[C]
3.977
LEU109[C]
4.187
LEU113[C]
4.157
GLU116[C]
3.769
PHE117[C]
4.213
VAL121[C]
4.529
LEU125[C]
4.193
PHE128[C]
3.399
LEU129[C]
3.846
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-hydroxymethyl-2-furfural | Ligand Info | |||||
| Structure Description | Structural Basis for the Potent Antisickling Effect of a Novel Class of 5-Membered Heterocyclic Aldehydic Compounds | PDB:1QXE | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [4] |
| 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 .FUX or .FUX2 or .FUX3 or :3FUX;style chemicals stick;color identity;select .A:1 or .A:2 or .A:127 or .A:130 or .A:131 or .A:134; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Sphingosine-1-phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of deoxygenated hemoglobin in complex with sphingosine phosphate and 2,3-Bisphosphoglycerate | PDB:5KSI | ||||
| Method | X-ray diffraction | Resolution | 1.80 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 .S1P or .S1P2 or .S1P3 or :3S1P;style chemicals stick;color identity;select .A:36 or .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:90 or .A:91 or .A:92 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Toluene | Ligand Info | |||||
| Structure Description | 1.25A resolution crystal structure of human hemoglobin in the oxy form | PDB:2DN1 | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [6] |
| PDB Sequence |
LSPADKTNVK
11 AAWGKVGAHA21 GEYGAEALER31 MFLSFPTTKT41 YFPHFDLSHG51 SAQVKGHGKK 61 VADALTNAVA71 HVDDMPNALS81 ALSDLHAHKL91 RVDPVNFKLL101 SHCLLVTLAA 111 HLPAEFTPAV121 HASLDKFLAS131 VSTVLTSKYR141
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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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[(2-methoxy-5-methylphenoxy)methyl]pyridine | Ligand Info | |||||
| Structure Description | Crystal Structure of liganded hemoglobin in complex with a potent antisickling agent, INN-298 | PDB:3IC0 | ||||
| Method | X-ray diffraction | Resolution | 1.80 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 .B77 or .B772 or .B773 or :3B77;style chemicals stick;color identity;select .A:1 or .A:2 or .A:95 or .A:96 or .A:98 or .A:99 or .A:102 or .A:123 or .A:126 or .A:127 or .A:129 or .A:130 or .A:131 or .A:133 or .A:134 or .A:137; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine | Ligand Info | |||||
| Structure Description | Crystal Structure of liganded hemoglobin in complex with a potent antisickling agent, INN-266 | PDB:3IC2 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [8] |
| 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 .B78 or .B782 or .B783 or :3B78;style chemicals stick;color identity;select .A:1 or .A:2 or .A:76 or .A:77 or .A:127 or .A:130 or .A:131 or .A:134 or .A:135; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2,6-DICARBOXYNAPHTHALENE | Ligand Info | |||||
| Structure Description | CROSSLINKED HAEMOGLOBIN | PDB:1HAC | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [9] |
| 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 .NDD or .NDD2 or .NDD3 or :3NDD;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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| Ligand Name: L-leucine | Ligand Info | |||||
| Structure Description | DEOXY RHB1.1 (RECOMBINANT HEMOGLOBIN) | PDB:1ABW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| PDB Sequence |
MLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 RGVLSPADKT150 NVKAAWGKVG 160 AHAGEYGAEA170 LERMFLSFPT180 TKTYFPHFDL190 SHGSAQVKGH200 GKKVADALTN 210 AVAHVDDMPN220 ALSALSDLHA230 HKLRVDPVNF240 KLLSHCLLVT250 LAAHLPAEFT 260 PAVHASLDKF270 LASVSTVLTS280 KYR
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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 .LEU or .LEU2 or .LEU3 or :3LEU;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:148 or .A:149 or .A:152 or .A:215 or .A:218 or .A:266 or .A:269 or .A:270 or .A:273; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: L-methionine | Ligand Info | |||||
| Structure Description | DEOXY RHB1.1 (RECOMBINANT HEMOGLOBIN) | PDB:1ABW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| PDB Sequence |
MLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 RGVLSPADKT150 NVKAAWGKVG 160 AHAGEYGAEA170 LERMFLSFPT180 TKTYFPHFDL190 SHGSAQVKGH200 GKKVADALTN 210 AVAHVDDMPN220 ALSALSDLHA230 HKLRVDPVNF240 KLLSHCLLVT250 LAAHLPAEFT 260 PAVHASLDKF270 LASVSTVLTS280 KYR
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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 .MET or .MET2 or .MET3 or :3MET;style chemicals stick;color identity;select .A:138 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:148 or .A:269 or .A:270 or .A:272 or .A:273; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(Dihydroxyamino)oxymethyl]-5-methylfuran | Ligand Info | |||||
| Structure Description | Crystal structure of deoxygenated hemoglobin in complex with 5HMF-NO at 1.8 Angstrom | PDB:7UD7 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [11] |
| 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 .MWC or .MWC2 or .MWC3 or :3MWC;style chemicals stick;color identity;select .A:1 or .A:2 or .A:127 or .A:131; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Methylfurfuryl alcohol | Ligand Info | |||||
| Structure Description | Crystal structure of carbon monoxy Hemoglobin in complex with 5HMF at 1.8 Angstrom | PDB:7UD8 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [11] |
| 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 .MW0 or .MW02 or .MW03 or :3MW0;style chemicals stick;color identity;select .A:1 or .A:2 or .A:127 or .A:130 or .A:131 or .A:134; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S)-2-(5-methylfuran-2-yl)oxane | Ligand Info | |||||
| Structure Description | Crystal structure of liganded Hb with the 5-HMF analog, MMA509 | PDB:7UF6 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| 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 .N1X or .N1X2 or .N1X3 or :3N1X;style chemicals stick;color identity;select .A:1 or .A:2 or .A:76 or .A:77 or .A:127 or .A:130 or .A:131 or .A:134 or .A:135; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(5-methylfuran-2-yl)-1H-pyrazole | Ligand Info | |||||
| Structure Description | Crystal structure of liganded Hb with the 5-HMF analog, MMA503 | PDB:7UF7 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| 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 .N2Q or .N2Q2 or .N2Q3 or :3N2Q;style chemicals stick;color identity;select .A:1 or .A:2 or .A:126 or .A:127 or .A:130 or .A:131; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [6-[(3-Hydroxy-2-methylphenoxy)methyl]pyridin-2-yl]methyl nitrate | Ligand Info | |||||
| Structure Description | X-ray structure of carbonmonoxy hemoglobin in complex with VZHE039-NO | PDB:8EGI | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [14] |
| 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 .VZN or .VZN2 or .VZN3 or :3VZN;style chemicals stick;color identity;select .A:1 or .A:2 or .A:73 or .A:74 or .A:75 or .A:76 or .A:77 or .A:127 or .A:130 or .A:131 or .A:134 or .A:135; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[(Cyclohexylacetyl)(2-hydroxyethyl)amino]-6-deoxy-D-xylo-hexitol | Ligand Info | |||||
| Structure Description | Crystal structure of AHSP bound to Fe(II) alpha-hemoglobin | PDB:1Y01 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [15] |
| PDB Sequence |
LSPADKTNVK
11 AAWGKVGAHA21 GEYGAEALER31 MFLSFPTTKT41 YFPHFDLSHG51 SAQVKGHGKK 61 VADALTNAVA71 HVDMPNALRV93 DPVNFKLLSH103 CLLVTLAAHL113 PAEFTPAVHA 123 SLDKFLASVS133 TVLTSK
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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 .CHK or .CHK2 or .CHK3 or :3CHK;style chemicals stick;color identity;select .B:29 or .B:33 or .B:43 or .B:46 or .B:48 or .B:53 or .B:54 or .B:55 or .B:57 or .B:58 or .B:61; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ferroheme c(2-) | Ligand Info | |||||
| Structure Description | Solution structure of Human normal adult hemoglobin | PDB:2H35 | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [16] |
| 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 .HEC or .HEC2 or .HEC3 or :3HEC;style chemicals stick;color identity;select .A:32 or .A:33 or .A:39 or .A:42 or .A:44 or .A:45 or .A:58 or .A:61 or .A:62 or .A:64 or .A:65 or .A:66 or .A:80 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:94 or .A:95 or .A:97 or .A:98 or .A:101 or .A:129 or .A:132 or .A:133 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET32
2.343
PHE33
3.045
THR39
4.149
TYR42
4.915
PRO44
3.907
HIS45
3.227
HIS58
2.561
LYS61
2.069
VAL62
2.398
ASP64
3.950
ALA65
2.304
LEU66
4.030
LEU80
4.713
LEU83
2.444
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Protoporphyrin IX containing NI(II) | Ligand Info | |||||
| Structure Description | Crosslinked alpha(Ni)-beta(Ni) human hemoglobin A in the T quaternary structure at 95 K: Dark | PDB:6LCW | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [17] |
| 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 .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:105 or .A:132 or .A:133 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET32
3.988
THR39
4.126
TYR42
3.366
PHE43
3.469
HIS45
2.987
PHE46
3.485
HIS58
3.173
LYS61
3.492
VAL62
3.867
ALA65
3.888
LEU66
4.136
LEU83
3.643
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[4-({[(3,5-Dichlorophenyl)amino]carbonyl}amino)phenoxy]-2-methylpropanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of T-state human hemoglobin complexed with three L35 molecules | PDB:2D5Z | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [18] |
| 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 .L35 or .L352 or .L353 or :3L35;style chemicals stick;color identity;select .A:95 or .A:137 or .A:140 or .A:141; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one | Ligand Info | |||||
| Structure Description | Structure of HbA with compound 23 (PF-07059013) | PDB:7JY3 | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [19] |
| 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 .VUD or .VUD2 or .VUD3 or :3VUD;style chemicals stick;color identity;select .A:1 or .A:2 or .A:7 or .A:73 or .A:74 or .A:76 or .A:131; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide | Ligand Info | |||||
| Structure Description | Structure of HbA with compound 9 | PDB:7JY0 | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [19] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VOM or .VOM2 or .VOM3 or :3VOM;style chemicals stick;color identity;select .A:1 or .A:2 or .A:7 or .A:73 or .A:74 or .A:76 or .A:131; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-{2,3-Dichloro-4-[3-(1h-Imidazol-2-Yl)propanoyl]phenoxy}butanoic Acid | Ligand Info | |||||
| Structure Description | Deoxyhemoglobin in complex with imidazolylacryloyl derivatives | PDB:4ROL | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [20] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3U7 or .3U72 or .3U73 or :33U7;style chemicals stick;color identity;select .A:1 or .A:2 or .A:99 or .A:127 or .A:130 or .A:131 or .A:134; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Methyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)pyridin-3-yl]methoxy]phenol | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT440, CO-CRYSTALLIZATION EXPERIMENT | PDB:5E83 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [21] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5L7 or .5L72 or .5L73 or :35L7;style chemicals stick;color identity;select .A:1 or .A:2 or .A:76 or .A:77 or .A:127 or .A:130 or .A:131 or .A:134 or .A:135; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Hydrogen Sulfide | Ligand Info | |||||
| Structure Description | STRUCTURAL AND MECHANISTIC INSIGHTS INTO HEMOGLOBIN-CATALYZED HYDROGEN SULFIDE OXIDATION AND THE FATE OF POLYSULFIDE PRODUCTS | PDB:5UCU | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [22] |
| 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 .H2S or .H2S2 or .H2S3 or :3H2S;style chemicals stick;color identity;select .A:29 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:48 or .A:58 or .A:62 or .A:87 or .A:101; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(Nitrooxy)ethyl 2-(4-{2-[(3,5-Dimethylphenyl)amino]-2-Oxoethyl}phenoxy)-2-Methylpropanoate | Ligand Info | |||||
| Structure Description | Crystal Structure of Deoxygenated Hemoglobin in Complex with an Allosteric Effector and Nitric Oxide | PDB:5E29 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| 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 .5JN or .5JN2 or .5JN3 or :35JN;style chemicals stick;color identity;select .A:36 or .A:99 or .A:100 or .A:103 or .A:126 or .A:127 or .A:130 or .A:131 or .A:134; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Acetoxymethyl-2-furaldehyde | Ligand Info | |||||
| Structure Description | Design, Synthesis, Functional and Biological Evaluation of Ether and Ester Derivatives of the Antisickling Agent 5-HMF for the Treatment of Sickle Cell Disease | PDB:5URC | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [23] |
| 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 .8MV or .8MV2 or .8MV3 or :38MV;style chemicals stick;color identity;select .A:1 or .A:2 or .A:127 or .A:130 or .A:131 or .A:134; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-{2-Chloro-4-[3-(1h-Imidazol-2-Yl)propanoyl]phenoxy}butanoic Acid | Ligand Info | |||||
| Structure Description | Deoxyhemoglobin in complex with imidazolylacryloyl derivatives | PDB:4ROM | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [20] |
| 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 .3U8 or .3U82 or .3U83 or :33U8;style chemicals stick;color identity;select .A:1 or .A:2 or .A:99 or .A:126 or .A:127 or .A:130 or .A:131 or .A:134; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[(2r)-2,3-Dihydro-1,4-Benzodioxin-2-Yl]-2,4-Dihydro-3h-1,2,4-Triazole-3-Thione | Ligand Info | |||||
| Structure Description | Qauternary R CO-liganded hemoglobin structure in complex with a thiol containing compound | PDB:4NI1 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [24] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2JX or .2JX2 or .2JX3 or :32JX;style chemicals stick;color identity;select .A:95 or .A:96 or .A:98 or .A:99 or .A:100 or .A:102 or .A:103 or .A:106 or .A:126 or .A:130 or .A:133 or .A:134 or .A:137 or .A:140 or .A:141 or .A:99 or .A:100 or .A:103 or .A:106 or .A:107 or .A:117 or .A:122 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO95
3.276
VAL96
4.954
PHE98
3.610
LYS99
2.989
LEU100
4.950
SER102
3.391
HIS103
3.134
LEU106
3.859
ASP126
2.417
ALA130
3.569
SER133
3.684
THR134
4.241
|
|||||
| Ligand Name: Methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate | Ligand Info | |||||
| Structure Description | Carbonmonoxy hemoglobin in complex with the antisickling agent methyl 5-((2-formyl-4-methoxyphenoxy)methyl)picolinate | PDB:6XDT | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [25] |
| 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 .V1M or .V1M2 or .V1M3 or :3V1M;style chemicals stick;color identity;select .A:1 or .A:2 or .A:74 or .A:75 or .A:76 or .A:77 or .A:127 or .A:130 or .A:131 or .A:134 or .A:135; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [3,3'-{(3s,4s)-13-Ethenyl-3,7,12,17-Tetramethyl-8-[(E)-2-Nitroethenyl]-3,4-Dihydroporphyrin-2,18-Diyl-Kappa~4~n~21~,N~22~,N~23~,N~24~}dipropanoato(4-)]iron | Ligand Info | |||||
| Structure Description | R-state human hemoglobin: nitriheme modified at alpha | PDB:3OO4 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [26] |
| 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 .NTE or .NTE2 or .NTE3 or :3NTE;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:102 or .A:105 or .A:129 or .A:132 or .A:133 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET32
4.273
THR39
4.104
TYR42
3.198
PHE43
3.360
HIS45
2.893
PHE46
3.576
HIS58
3.284
LYS61
3.413
VAL62
4.041
ALA65
3.704
LEU66
4.023
LEU83
3.379
LEU86
3.997
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [6-[(4-Methoxy-2-methylphenoxy)methyl]pyridin-2-yl]methanol | Ligand Info | |||||
| Structure Description | Rational Modification of Vanillin Derivatives to Stereospecifically Destabilize Sickle Hemoglobin Polymer Formation | PDB:6DI4 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [27] |
| 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 .GJ1 or .GJ12 or .GJ13 or :3GJ1;style chemicals stick;color identity;select .A:1 or .A:2 or .A:76 or .A:77 or .A:127 or .A:130 or .A:131 or .A:134 or .A:135; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(4-Methoxy-2-methylphenoxy)methyl]pyridine | Ligand Info | |||||
| Structure Description | Carbonmonoxy hemoglobin in complex with the antisickling agent 5-methoxy-2-(pyridin-2-ylmethoxy)benzaldehyde (INN310) | PDB:6BNR | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [28] |
| 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 .E0J or .E0J2 or .E0J3 or :3E0J;style chemicals stick;color identity;select .A:1 or .A:2 or .A:77 or .A:127 or .A:130 or .A:131 or .A:134 or .A:135; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-((2-(1-isopropyl-1H-pyrazol-5-yl)pyridin-3-yl)methoxy)-2-methoxyisonicotinaldehyde | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT compound 31 | PDB:5U3I | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [29] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7SJ or .7SJ2 or .7SJ3 or :37SJ;style chemicals stick;color identity;select .A:1 or .A:2 or .A:73 or .A:76 or .A:77 or .A:127 or .A:130 or .A:131 or .A:134 or .A:135; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl 2-[(3-hydroxy-2-methylphenoxy)methyl]pyridine-3-carboxylate | Ligand Info | |||||
| Structure Description | Carbonmonoxy hemoglobin in complex with the antisickling agent methyl 2-((2-formyl-3-hydroxyphenoxy)methyl)nicotinate | PDB:6XE7 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [25] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V2D or .V2D2 or .V2D3 or :3V2D;style chemicals stick;color identity;select .A:1 or .A:2 or .A:73 or .A:74 or .A:75 or .A:76 or .A:77 or .A:130 or .A:131 or .A:134 or .A:135; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: n-Butyl isocyanide | Ligand Info | |||||
| Structure Description | HIGH RESOLUTION X-RAY STRUCTURES OF MYOGLOBIN-AND HEMOGLOBIN-ALKYL ISOCYANIDE COMPLEXES | PDB:2HBE | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [30] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NBN or .NBN2 or .NBN3 or :3NBN;style chemicals stick;color identity;select .A:29 or .A:32 or .A:33 or .A:43 or .A:58 or .A:62 or .A:87 or .A:101; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Nitrosoethane | Ligand Info | |||||
| Structure Description | Human Hemoglobin Nitroethane Modified | PDB:4M4B | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [31] |
| PDB Sequence |
VLSPADKTNV
10 KAAWGKVGAH20 AGEYGAEALE30 RMFLSFPTTK40 TYFPHFDLSH50 GSAQVKGHGK 60 KVADALTNAV70 AHVDDMPNAL80 SALSDLHAHK90 LRVDPVNFKL100 LSHCLLVTLA 110 AHLPAEFTPA120 VHASLDKFLA130 SVSTVLTSKY140
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NOE or .NOE2 or .NOE3 or :3NOE;style chemicals stick;color identity;select .A:29 or .A:32 or .A:43 or .A:58 or .A:62 or .A:87 or .A:101; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[(Imidazo[1,2-A]pyridin-8-Yl)methoxy]-2-Methoxypyridine-4-Carbaldehyde | Ligand Info | |||||
| Structure Description | Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT Compound 6 | PDB:5UFJ | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [29] |
| 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 .86M or .86M2 or .86M3 or :386M;style chemicals stick;color identity;select .A:1 or .A:2 or .A:74 or .A:77 or .A:127 or .A:130 or .A:131 or .A:134 or .A:135; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Nitrosomethane | Ligand Info | |||||
| Structure Description | Human Hemoglobin Nitromethane Modified | PDB:4M4A | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [31] |
| 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 .NSM or .NSM2 or .NSM3 or :3NSM;style chemicals stick;color identity;select .A:29 or .A:43 or .A:58 or .A:62 or .A:87 or .A:101; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[[6-(Hydroxymethyl)pyridin-2-yl]methoxy]-2-methylphenol | Ligand Info | |||||
| Structure Description | Carbonmonoxy hemoglobin in complex with the antisickling agent 2-hydroxy-6-((6-(hydroxymethyl)pyridin-2-yl)methoxy)benzaldehyde (VZHE039) | PDB:6XD9 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [32] |
| 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 .V39 or .V392 or .V393 or :3V39;style chemicals stick;color identity;select .A:1 or .A:2 or .A:73 or .A:74 or .A:75 or .A:76 or .A:77 or .A:127 or .A:130 or .A:131 or .A:134 or .A:135; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ethyl isocyanide | Ligand Info | |||||
| Structure Description | HIGH RESOLUTION X-RAY STRUCTURES OF MYOGLOBIN-AND HEMOGLOBIN-ALKYL ISOCYANIDE COMPLEXES | PDB:2HBC | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [33] |
| 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 .ENC or .ENC2 or .ENC3 or :3ENC;style chemicals stick;color identity;select .A:29 or .A:32 or .A:43 or .A:58 or .A:62 or .A:87 or .A:101; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[(2s)-2,3-Dihydro-1,4-Benzodioxin-2-Yl]-2,4-Dihydro-3h-1,2,4-Triazole-3-Thione | Ligand Info | |||||
| Structure Description | Quaternary R3 CO-liganded hemoglobin structure in complex with a thiol containing compound | PDB:4NI0 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [24] |
| 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 .2P3 or .2P32 or .2P33 or :32P3;style chemicals stick;color identity;select .A:95 or .A:98 or .A:99 or .A:102 or .A:103 or .A:106 or .A:126 or .A:129 or .A:130 or .A:133 or .A:134 or .A:137 or .A:140 or .A:141 or .A:99 or .A:100 or .A:103 or .A:106 or .A:107 or .A:117 or .A:122 or .A:126; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PRO95
3.331
PHE98
3.777
LYS99
3.251
SER102
3.344
HIS103
3.436
LEU106
3.827
ASP126
2.826
LEU129
4.396
ALA130
3.421
SER133
3.394
THR134
3.874
|
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| Ligand Name: 5-Methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde | Ligand Info | |||||
| Structure Description | Crystal structure of liganded Hemoglobin complexed with a potent Antisickling agent, INN-312 | PDB:3R5I | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [34] |
| 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 .3R5 or .3R52 or .3R53 or :33R5;style chemicals stick;color identity;select .A:1 or .A:2 or .A:76 or .A:77 or .A:82 or .A:83 or .A:86 or .A:90 or .A:91 or .A:127 or .A:130 or .A:131 or .A:134 or .A:135; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl isocyanide | Ligand Info | |||||
| Structure Description | HIGH RESOLUTION X-RAY STRUCTURES OF MYOGLOBIN-AND HEMOGLOBIN-ALKYL ISOCYANIDE COMPLEXES | PDB:2HBD | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [35] |
| 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 .MNC or .MNC2 or .MNC3 or :3MNC;style chemicals stick;color identity;select .A:29 or .A:43 or .A:58 or .A:62 or .A:87 or .A:101; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-Propyl Isocyanide | Ligand Info | |||||
| Structure Description | HIGH RESOLUTION X-RAY STRUCTURES OF MYOGLOBIN-AND HEMOGLOBIN-ALKYL ISOCYANIDE COMPLEXES | PDB:2HBF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [36] |
| 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 .NPN or .NPN2 or .NPN3 or :3NPN;style chemicals stick;color identity;select .A:29 or .A:32 or .A:33 or .A:43 or .A:58 or .A:62 or .A:87 or .A:101; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of HbA with compound (S)-4 | PDB:7JXZ | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [19] |
| 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 .VOJ or .VOJ2 or .VOJ3 or :3VOJ;style chemicals stick;color identity;select .A:1 or .A:2 or .A:7 or .A:73 or .A:74 or .A:76 or .A:131; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Furfural | Ligand Info | |||||
| Structure Description | Structural Basis for the Potent Antisickling Effect of a Novel Class of 5-Membered Heterocyclic Aldehydic Compounds | PDB:1QXD | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [4] |
| 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 .FU2 or .FU22 or .FU23 or :3FU2;style chemicals stick;color identity;select .A:1 or .A:2 or .A:127 or .A:130 or .A:131 or .A:134; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: beta-D-fructofuranose | Ligand Info | |||||
| Structure Description | Crystal Structure of Glycated Human Haemoglobin | PDB:3B75 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [37] |
| 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 .FRU or .FRU2 or .FRU3 or :3FRU;style chemicals stick;color identity;select .A:99; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: zinc-protoporphyrin IX | Ligand Info | |||||
| Structure Description | T-To-T(High) quaternary transitions in human hemoglobin: betaW37E alpha zinc beta oxy (10 TEST SETS) | PDB:1YGD | ||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | Yes | [38] |
| 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 .ZNH or .ZNH2 or .ZNH3 or :3ZNH;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:132 or .A:133 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET32
4.634
THR39
3.926
TYR42
3.347
PHE43
3.714
HIS45
2.770
PHE46
3.805
HIS58
3.384
LYS61
3.581
VAL62
4.042
ALA65
3.677
LEU66
4.192
|
|||||
| Ligand Name: S-Nitrosocysteine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF S-NITROSO-NITROSYL HUMAN HEMOGLOBIN A | PDB:1BUW | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [39] |
| PDB Sequence |
VHLTPEEKSA
10 VTALWGKVNV20 DEVGGEALGR30 LLVVYPWTQR40 FFESFGDLST50 PDAVMGNPKV 60 KAHGKKVLGA70 FSDGLAHLDN80 LKGTFATLSE90 LHDKLHVDPE101 NFRLLGNVLV 111 CVLAHHFGKE121 FTPPVQAAYQ131 KVVAGVANAL141 AHK
|
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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 .SNC or .SNC2 or .SNC3 or :3SNC;style chemicals stick;color identity;select .B:88 or .B:89 or .B:90 or .B:91 or .B:92 or .B:94 or .B:95 or .B:96 or .B:97 or .B:98 or .B:99 or .B:100 or .B:103 or .B:141 or .B:142 or .B:144; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Mesoheme | Ligand Info | |||||
| Structure Description | Deoxygenated Hb in complex with the allosteric effectors, IRL2500 and 2,3-DPG | PDB:4L7Y | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [40] |
| 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 .MH0 or .MH02 or .MH03 or :3MH0;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:105 or .A:132 or .A:133 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET32
3.938
THR39
4.037
TYR42
3.406
PHE43
3.539
HIS45
2.708
PHE46
3.692
HIS58
3.416
LYS61
3.459
VAL62
4.026
ALA65
3.803
LEU66
4.107
LEU83
3.648
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
| REF 2 | High-resolution crystal structure of deoxy hemoglobin complexed with a potent allosteric effector. Protein Sci. 2001 May;10(5):951-7. | ||||
| REF 3 | Pattern of cavities in globins: the case of human hemoglobin. Biopolymers. 2009 Dec;91(12):1097-107. | ||||
| REF 4 | Structural basis for the potent antisickling effect of a novel class of five-membered heterocyclic aldehydic compounds. J Med Chem. 2004 Sep 9;47(19):4665-76. | ||||
| REF 5 | Structural and Functional Insight of Sphingosine 1-Phosphate-Mediated Pathogenic Metabolic Reprogramming in Sickle Cell Disease. Sci Rep. 2017 Nov 10;7(1):15281. | ||||
| REF 6 | 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 7 | Structural and in Vitro Chracterization of Pridyl Derivatives of Benzaldehydes: Highly Potent Antisickling Agents | ||||
| REF 8 | Structural and in Vitro Chracterization of Pyridyl Derivatives of Benzaldehydes: Highly Potent Antisickling Agents | ||||
| REF 9 | Allosteric intermediates indicate R2 is the liganded hemoglobin end state. Proc Natl Acad Sci U S A. 1997 Jul 22;94(15):7841-4. | ||||
| REF 10 | Structures of a hemoglobin-based blood substitute: insights into the function of allosteric proteins. Structure. 1997 Feb 15;5(2):227-37. | ||||
| REF 11 | Design, Synthesis, and Antisickling Investigation of a Nitric Oxide-Releasing Prodrug of 5HMF for the Treatment of Sickle Cell Disease. Biomolecules. 2022 May 12;12(5):696. | ||||
| REF 12 | Improving the antisickling activity of furaldehyde | ||||
| REF 13 | Improving the antisickling activity of furaldehyde | ||||
| REF 14 | Design, Synthesis, and Investigation of Novel Nitric Oxide (NO)-Releasing Aromatic Aldehydes as Drug Candidates for the Treatment of Sickle Cell Disease. Molecules. 2022 Oct 12;27(20):6835. | ||||
| REF 15 | Molecular mechanism of AHSP-mediated stabilization of alpha-hemoglobin. Cell. 2004 Nov 24;119(5):629-40. | ||||
| REF 16 | A new strategy for structure determination of large proteins in solution without deuteration. Nat Methods. 2006 Nov;3(11):931-7. | ||||
| REF 17 | 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 18 | R-state haemoglobin with low oxygen affinity: crystal structures of deoxy human and carbonmonoxy horse haemoglobin bound to the effector molecule L35. J Mol Biol. 2006 Feb 24;356(3):790-801. | ||||
| REF 19 | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease. J Med Chem. 2021 Jan 14;64(1):326-342. | ||||
| REF 20 | Identification of a novel class of covalent modifiers of hemoglobin as potential antisickling agents. Org Biomol Chem. 2015 Jun 14;13(22):6353-70. | ||||
| REF 21 | GBT440 increases haemoglobin oxygen affinity, reduces sickling and prolongs RBC half-life in a murine model of sickle cell disease. Br J Haematol. 2016 Oct;175(1):141-53. | ||||
| REF 22 | Structural and Mechanistic Insights into Hemoglobin-catalyzed Hydrogen Sulfide Oxidation and the Fate of Polysulfide Products. J Biol Chem. 2017 Mar 31;292(13):5584-5592. | ||||
| REF 23 | Design, Synthesis, and Biological Evaluation of Ester and Ether Derivatives of Antisickling Agent 5-HMF for the Treatment of Sickle Cell Disease. Mol Pharm. 2017 Oct 2;14(10):3499-3511. | ||||
| REF 24 | 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 25 | Exploration of Structure-Activity Relationship of Aromatic Aldehydes Bearing Pyridinylmethoxy-Methyl Esters as Novel Antisickling Agents. J Med Chem. 2020 Dec 10;63(23):14724-14739. | ||||
| REF 26 | Crystallographic trapping of heme loss intermediates during the nitrite-induced degradation of human hemoglobin. Biochemistry. 2011 Oct 4;50(39):8323-32. | ||||
| REF 27 | Rational modification of vanillin derivatives to stereospecifically destabilize sickle hemoglobin polymer formation. Acta Crystallogr D Struct Biol. 2018 Oct 1;74(Pt 10):956-964. | ||||
| REF 28 | Rational design of pyridyl derivatives of vanillin for the treatment of sickle cell disease. Bioorg Med Chem. 2018 May 15;26(9):2530-2538. | ||||
| REF 29 | Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin. ACS Med Chem Lett. 2017 Jan 23;8(3):321-326. | ||||
| REF 30 | High Resolution X-Ray Structures of Myoglobin-and Hemoglobin-Alkyl Isocyanide Complexes | ||||
| REF 31 | Degradation of human hemoglobin by organic C-nitroso compounds. Chem Commun (Camb). 2013 Dec 11;49(95):11179-81. | ||||
| REF 32 | VZHE-039, a novel antisickling agent that prevents erythrocyte sickling under both hypoxic and anoxic conditions. Sci Rep. 2020 Nov 20;10(1):20277. | ||||
| REF 33 | High Resolution X-Ray Structures of Myoglobin-and Hemoglobin-Alkyl Isocyanide Complexes | ||||
| REF 34 | Structural and in Vitro Chracterization of Pyridyl Derivatives of Benzaldehydes : Highly Potent Antisickling Agents | ||||
| REF 35 | High Resolution X-Ray Structures of Myoglobin-and Hemoglobin-Alkyl Isocyanide Complexes | ||||
| REF 36 | High Resolution X-Ray Structures of Myoglobin-and Hemoglobin-Alkyl Isocyanide Complexes | ||||
| REF 37 | The effect of hemoglobin glycosylation on diabete linked oxidative stress | ||||
| REF 38 | Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry. 2005 Apr 26;44(16):6101-21. | ||||
| REF 39 | Crystal structure of the S-nitroso form of liganded human hemoglobin. Biochemistry. 1998 Nov 24;37(47):16459-64. | ||||
| REF 40 | Novel small molecule modulators of human hemoglobin oxygen binding identified by small molecule microarray screening | ||||
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