Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
HBB_HUMAN
Ligand General Information  Top
Ligand Name Magnesium;3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-22,24-diium-21,23-diid-2-yl]propanoic acid Ligand Info
Canonical SMILES CC1=C(C2=[NH+]C1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=[NH+]4)C=C5C(=C(C(=C2)[N-]5)CCC(=O)O)C)C=C)C)C=C)C)CCC(=O)O.[Mg+2]
InChI 1S/C34H34N4O4.Mg/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/b25-13-,26-13?,27-14?,28-15?,29-14-,30-15-,31-16-,32-16?;
InChIKey REJJDEGSUOCEEW-ADOXYXQCSA-N
PubChem Compound ID 6398465
Drug Binding Sites of Target  Top
PDB ID: 1QSH      MAGNESIUM(II)-AND ZINC(II)-PROTOPORPHYRIN IX'S STABILIZE THE LOWEST OXYGEN AFFINITY STATE OF HUMAN HEMOGLOBIN EVEN MORE STRONGLY THAN DEOXYHEME
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
VHLTPEEKSA
10
VTALWGKVNV
20
DEVGGEALGR
30
LLVVYPWTQR
40
FFESFGDLST
50

PDAVMGNPKV
60
KAHGKKVLGA
70
FSDGLAHLDN
80
LKGTFATLSE
90
LHCDKLHVDP
100

ENFRLLGNVL
110
VCVLAHHFGK
120
EFTPPVQAAY
130
QKVVAGVANA
140
LAHKYH
Residue
Distance (Å)
LEU31
4.028
THR38
4.066
PHE41
3.680
PHE42
3.779
HIS63
3.229
LYS66
3.189
VAL67
3.650
ALA70
3.813
PHE71
4.182
PHE85
4.142
Residue
Distance (Å)
LEU88
3.725
LEU91
3.734
HIS92
2.164
LEU96
3.578
VAL98
3.941
ASN102
3.463
PHE103
3.578
LEU106
3.891
VAL137
4.156
LEU141
3.381
PDB ID: 1QSI      MAGNESIUM(II)-AND ZINC(II)-PROTOPORPHYRIN IX'S STABILIZE THE LOWEST OXYGEN AFFINITY STATE OF HUMAN HEMOGLOBIN EVEN MORE STRONGLY THAN DEOXYHEME
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
VHLTPEEKSA
10
VTALWGKVNV
20
DEVGGEALGR
30
LLVVYPWTQR
40
FFESFGDLST
50

PDAVMGNPKV
60
KAHGKKVLGA
70
FSDGLAHLDN
80
LKGTFATLSE
90
LHCDKLHVDP
100

ENFRLLGNVL
110
VCVLAHHFGK
120
EFTPPVQAAY
130
QKVVAGVANA
140
LAHKYH
Residue
Distance (Å)
LEU31
3.970
THR38
4.039
PHE41
3.647
PHE42
3.748
HIS63
3.293
LYS66
3.374
VAL67
3.547
ALA70
3.685
PHE71
4.025
PHE85
4.218
Residue
Distance (Å)
LEU88
3.768
LEU91
3.677
HIS92
2.213
LEU96
3.620
VAL98
3.972
ASN102
3.552
PHE103
3.567
LEU106
3.947
VAL137
4.016
LEU141
3.524
References  Top
REF 1 Magnesium(II) and zinc(II)-protoporphyrin IX's stabilize the lowest oxygen affinity state of human hemoglobin even more strongly than deoxyheme. J Mol Biol. 1999 Oct 8;292(5):1121-36.

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