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 Ferroheme c(2-) 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)S)C)C(C)S)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe]
InChI 1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/p-4
InChIKey SZYCWQQPTZLPDK-UHFFFAOYSA-J
PubChem Compound ID 51351799
Drug Binding Sites of Target  Top
PDB ID: 2H35      Solution structure of Human normal adult hemoglobin
Method Solution NMR Resolution N.A. 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)
LEU28
4.511
LEU31
2.428
LEU32
4.486
THR38
2.382
PHE41
2.526
PHE42
2.362
SER44
4.097
PHE45
3.068
HIS63
1.882
LYS66
2.357
VAL67
2.348
LEU68
4.587
ALA70
2.466
Residue
Distance (Å)
PHE71
2.333
PHE85
3.205
LEU88
2.740
LEU91
2.664
HIS92
2.108
LEU96
2.329
VAL98
2.832
ASN102
2.855
PHE103
2.287
LEU106
2.440
VAL137
2.672
ALA138
3.839
LEU141
2.841
PDB ID: 2M6Z      Refined solution structure of Human Adult Hemoglobin in the Carbonmonoxy Form
Method Solution NMR Resolution N.A. Mutation No [2]
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)
LEU28
3.744
LEU31
3.195
LEU32
4.839
TRP37
4.831
THR38
2.506
PHE41
2.844
SER44
4.145
PHE45
2.997
HIS63
2.158
LYS66
2.167
VAL67
2.417
LEU68
4.613
ALA70
2.212
PHE71
3.345
PHE85
3.225
THR87
4.895
Residue
Distance (Å)
LEU88
2.154
LEU91
2.193
HIS92
2.416
LYS95
4.663
LEU96
2.271
VAL98
2.332
ASP99
4.679
ASN102
2.064
PHE103
2.062
ARG104
4.615
LEU106
2.311
GLY107
3.326
VAL134
4.708
VAL137
2.569
ALA138
3.818
LEU141
2.463
References  Top
REF 1 A new strategy for structure determination of large proteins in solution without deuteration. Nat Methods. 2006 Nov;3(11):931-7.
REF 2 Solution structure and dynamics of human hemoglobin in the carbonmonoxy form. Biochemistry. 2013 Aug 27;52(34):5809-20.

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