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 [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
Canonical SMILES CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C[N+](=O)[O-])C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]
InChI 1S/C34H33N5O6.Fe/c1-6-21-17(2)27-15-30-24(11-12-39(44)45)20(5)26(36-30)13-25-18(3)22(7-9-33(40)41)31(37-25)16-32-23(8-10-34(42)43)19(4)28(38-32)14-29(21)35-27;/h6,11-16H,1,7-10H2,2-5H3,(H4,35,36,37,38,40,41,42,43);/q;+2/p-2/b12-11+,25-13?,26-13?,27-15?,28-14?,29-14?,30-15?,31-16?,32-16?;
InChIKey MBEUICWDKPMPCN-NYSDVVOWSA-L
PubChem Compound ID 53352193
Drug Binding Sites of Target  Top
PDB ID: 3OO4      R-state human hemoglobin: nitriheme modified at alpha
Method X-ray diffraction Resolution 1.90 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)
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
Residue
Distance (Å)
HIS87
2.007
LEU91
3.288
VAL93
3.466
ASN97
3.289
PHE98
3.315
LEU101
3.595
SER102
3.102
LEU105
4.285
LEU129
3.507
VAL132
3.578
SER133
3.429
LEU136
3.559
PDB ID: 3OO5      R-state human hemoglobin: nitriheme modified
Method X-ray diffraction Resolution 2.10 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
Residue
Distance (Å)
MET32
4.317
THR39
4.145
TYR42
3.069
PHE43
3.303
HIS45
3.020
PHE46
3.498
HIS58
3.448
LYS61
3.376
VAL62
3.866
ALA65
3.714
LEU66
3.995
LEU83
3.635
LEU86
3.848
Residue
Distance (Å)
HIS87
2.136
LEU91
3.449
VAL93
3.374
ASN97
3.367
PHE98
3.210
LEU101
3.641
SER102
3.142
LEU105
4.481
LEU129
3.473
VAL132
3.413
SER133
3.280
LEU136
3.600
References  Top
REF 1 Crystallographic trapping of heme loss intermediates during the nitrite-induced degradation of human hemoglobin. Biochemistry. 2011 Oct 4;50(39):8323-32.

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