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 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 Xenon Ligand Info
Canonical SMILES [Xe]
InChI 1S/Xe
InChIKey FHNFHKCVQCLJFQ-UHFFFAOYSA-N
PubChem Compound ID 23991
Drug Binding Sites of Target  Top
PDB ID: 2W6V      Structure of Human deoxy Hemoglobin A in complex with Xenon
Method X-ray diffraction Resolution 1.80 Å 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)
VAL10
4.392
TRP14
2.639
ALA21
4.146
TYR24
4.009
GLY25
4.006
PHE33
4.634
PHE43
3.771
PHE46
2.386
LEU48
4.045
GLN54
3.779
Residue
Distance (Å)
VAL55
3.885
HIS58
3.874
ALA63
4.651
LEU66
4.043
VAL70
4.308
LEU105
3.725
LEU109
4.521
LEU125
4.173
PHE128
3.296
LEU129
4.268
PDB ID: 2W72      DEOXYGENATED STRUCTURE OF A DISTAL SITE HEMOGLOBIN MUTANT PLUS XE
Method X-ray diffraction Resolution 1.07 Å Mutation Yes [1]
PDB Sequence
> Chain A
VLSPADKTNV
10
KAAWGKVGAH
20
AGEYGAEAYE
30
RMFLSFPTTK
40
TYFPHFDLSH
50

GSAQVKGQGK
60
KVADALTNAV
70
AHVDDMPNAL
80
SALSDLHAHK
90
LRVDPVNFKL
100

LSHCLLVTLA
110
AHLPAEFTPA
120
VHASLDKFLA
130
SVSTVLTSKY
140
R
> Chain B
MHLTPEEKSA
10
VTALWGKVNV
20
DEVGGEAYGR
30
LLVVYPWTQR
40
FFESFGDLST
50

PDAVMGNPKV
60
KAQGKKVLGA
70
FSDGLAHLDN
80
LKGTFATLSE
90
LHCDKLHVDP
100

ENFRLLGNVL
110
VCVLAHHFGK
120
EFTPPVQAAY
130
QKVVAGVANA
140
LAHKYH
> Chain C
MLSPADKTNV
10
KAAWGKVGAH
20
AGEYGAEAYE
30
RMFLSFPTTK
40
TYFPHFDLSH
50

GSAQVKGQGK
60
KVADALTNAV
70
AHVDDMPNAL
80
SALSDLHAHK
90
LRVDPVNFKL
100

LSHCLLVTLA
110
AHLPAEFTPA
120
VHASLDKFLA
130
SVSTVLTSKY
140
R
Residue [Chain]
Distance (Å)
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
Residue [Chain]
Distance (Å)
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
References  Top
REF 1 Pattern of cavities in globins: the case of human hemoglobin. Biopolymers. 2009 Dec;91(12):1097-107.

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