Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
HBA_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
VLSPADKTNV
10
KAAWGKVGAH
20
AGEYGAEALE
30
RMFLSFPTTK
40
TYFPHFDLSH
50

GSAQVKGHGK
60
KVADALTNAV
70
AHVDDMPNAL
80
SALSDLHAHK
90
LRVDPVNFKL
100

LSHCLLVTLA
110
AHLPAEFTPA
120
VHASLDKFLA
130
SVSTVLTSKY
140
R
Residue
Distance (Å)
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
Residue
Distance (Å)
LEU86
2.317
HIS87
2.055
LEU91
2.819
VAL93
2.742
ASP94
4.702
PRO95
4.285
ASN97
2.336
PHE98
2.328
LEU101
2.423
LEU129
2.416
VAL132
2.341
SER133
3.890
LEU136
2.758
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
VLSPADKTNV
10
KAAWGKVGAH
20
AGEYGAEALE
30
RMFLSFPTTK
40
TYFPHFDLSH
50

GSAQVKGHGK
60
KVADALTNAV
70
AHVDDMPNAL
80
SALSDLHAHK
90
LRVDPVNFKL
100

LSHCLLVTLA
110
AHLPAEFTPA
120
VHASLDKFLA
130
SVSTVLTSKY
140
R
Residue
Distance (Å)
LEU29
3.701
MET32
2.195
PHE33
4.409
THR39
3.443
TYR42
3.420
PRO44
4.822
HIS45
3.623
PHE46
2.574
HIS58
3.186
LYS61
2.087
VAL62
2.191
ALA63
4.571
ASP64
4.979
ALA65
2.233
LEU66
3.454
LEU80
3.405
ALA82
4.137
Residue
Distance (Å)
LEU83
1.812
LEU86
2.063
HIS87
4.756
LEU91
2.548
VAL93
2.089
ASP94
3.772
PRO95
4.232
ASN97
2.142
PHE98
2.016
LEU101
2.245
SER102
3.949
LEU105
3.623
LEU129
3.362
VAL132
3.220
SER133
4.817
LEU136
2.349
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.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.