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 Protoporphyrin IX containing NI(II) 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=C)C(=C3CCC(=O)O)C)CCC(=O)O.[Ni+2]
InChI 1S/C34H34N4O4.Ni/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/p-2
InChIKey IJROJBFZULUEEG-UHFFFAOYSA-L
PubChem Compound ID 4368974
Drug Binding Sites of Target  Top
PDB ID: 6LCW      Crosslinked alpha(Ni)-beta(Ni) human hemoglobin A in the T quaternary structure at 95 K: Dark
Method X-ray diffraction Resolution 1.40 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
3.988
THR39
4.126
TYR42
3.366
PHE43
3.469
HIS45
2.987
PHE46
3.485
HIS58
3.173
LYS61
3.492
VAL62
3.867
ALA65
3.888
LEU66
4.136
LEU83
3.643
Residue
Distance (Å)
LEU86
3.563
HIS87
3.417
LEU91
3.497
VAL93
3.531
ASN97
3.420
PHE98
3.515
LEU101
3.626
LEU105
4.612
VAL132
4.013
SER133
4.777
LEU136
3.628
PDB ID: 6LCX      Crosslinked alpha(Ni)-beta(Ni) human hemoglobin A in the T quaternary structure at 95 K: Light
Method X-ray diffraction Resolution 1.40 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
3.989
THR39
4.122
TYR42
3.343
PHE43
3.463
HIS45
3.069
PHE46
3.411
HIS58
3.183
LYS61
3.515
VAL62
3.881
ALA65
3.868
LEU66
4.173
LEU83
3.641
Residue
Distance (Å)
LEU86
3.532
HIS87
3.430
LEU91
3.461
VAL93
3.530
ASN97
3.438
PHE98
3.528
LEU101
3.641
LEU105
4.778
VAL132
3.879
SER133
4.672
LEU136
3.601
PDB ID: 1J40      Direct observation of photolysis-induced tertiary structural changes in human haemoglobin; Crystal structure of alpha(Ni)-beta(Fe-CO) hemoglobin (laser unphotolysed)
Method X-ray diffraction Resolution 1.45 Å 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)
MET32
3.726
THR39
4.024
TYR42
3.443
PHE43
3.420
HIS45
2.863
PHE46
3.639
HIS58
3.225
LYS61
3.390
VAL62
3.894
ALA65
3.823
LEU66
4.125
LEU83
3.700
Residue
Distance (Å)
LEU86
3.440
HIS87
3.485
LEU91
3.464
VAL93
3.546
ASN97
3.400
PHE98
3.599
LEU101
3.498
LEU105
4.590
LEU129
4.963
VAL132
4.217
SER133
4.733
LEU136
3.651
PDB ID: 1J41      Direct observation of photolysis-induced tertiary structural changes in human haemoglobin; Crystal structure of alpha(Ni)-beta(Fe) hemoglobin (laser photolysed)
Method X-ray diffraction Resolution 1.45 Å 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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:105 or .A:129 or .A:132 or .A:133 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET32
3.822
THR39
3.996
TYR42
3.393
PHE43
3.372
HIS45
2.874
PHE46
3.470
HIS58
3.240
LYS61
3.380
VAL62
3.858
ALA65
3.834
LEU66
4.112
LEU83
3.708
Residue
Distance (Å)
LEU86
3.428
HIS87
3.507
LEU91
3.438
VAL93
3.571
ASN97
3.381
PHE98
3.644
LEU101
3.527
LEU105
4.583
LEU129
4.990
VAL132
4.222
SER133
4.735
LEU136
3.663
PDB ID: 6KAH      Crosslinked alpha(Ni)-beta(Fe-CO) human hemoglobin A in the T quaternary structure at 95 K: Dark
Method X-ray diffraction Resolution 1.45 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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:105 or .A:132 or .A:133 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET32
4.011
THR39
4.118
TYR42
3.384
PHE43
3.393
HIS45
2.873
PHE46
3.450
HIS58
3.075
LYS61
3.514
VAL62
3.884
ALA65
3.860
LEU66
4.075
LEU83
3.676
Residue
Distance (Å)
LEU86
3.526
HIS87
3.445
LEU91
3.431
VAL93
3.560
ASN97
3.332
PHE98
3.536
LEU101
3.584
LEU105
4.747
VAL132
3.909
SER133
4.682
LEU136
3.681
PDB ID: 6KAI      Crosslinked alpha(Ni)-beta(Fe) human hemoglobin A in the T quaternary structure at 95 K: Light
Method X-ray diffraction Resolution 1.45 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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:105 or .A:132 or .A:133 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET32
4.086
THR39
4.148
TYR42
3.370
PHE43
3.427
HIS45
3.016
PHE46
3.472
HIS58
3.138
LYS61
3.546
VAL62
3.903
ALA65
3.886
LEU66
4.076
LEU83
3.650
Residue
Distance (Å)
LEU86
3.541
HIS87
3.437
LEU91
3.461
VAL93
3.580
ASN97
3.393
PHE98
3.565
LEU101
3.598
LEU105
4.945
VAL132
3.824
SER133
4.696
LEU136
3.661
PDB ID: 5X2S      Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin after Adding 4 mM bezafibrate pH 6.5.
Method X-ray diffraction Resolution 2.39 Å Mutation No [3]
PDB Sequence
LSPADKTNVK
11
AAWGKVGAHA
21
GEYGAEALER
31
MFLSFPTTKT
41
YFPHFDLSHG
51

SAQVKGHGKK
61
VADALTNAVA
71
HVDDMPNALS
81
ALSDLHAHKL
91
RVDPVNFKLL
101

SHCLLVTLAA
111
HLPAEFTPAV
121
HASLDKFLAS
131
VSTVLTSKYR
141
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:102 or .A:105 or .A:129 or .A:132 or .A:133 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET32
4.280
THR39
4.320
TYR42
3.579
PHE43
3.417
HIS45
3.791
PHE46
3.502
HIS58
3.019
LYS61
3.069
VAL62
3.618
ALA65
3.430
LEU66
3.795
LEU83
3.381
LEU86
3.649
Residue
Distance (Å)
HIS87
2.316
LEU91
3.329
VAL93
3.388
ASN97
3.166
PHE98
3.373
LEU101
3.563
SER102
4.967
LEU105
4.590
LEU129
4.213
VAL132
4.082
SER133
4.915
LEU136
3.657
PDB ID: 1FN3      CRYSTAL STRUCTURE OF NICKEL RECONSTITUTED HEMOGLOBIN-A CASE FOR PERMANENT, T-STATE HEMOGLOBIN
Method X-ray diffraction Resolution 2.48 Å Mutation No [4]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:132 or .A:133 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET32
4.379
THR39
3.217
TYR42
3.362
PHE43
3.472
HIS45
3.410
PHE46
3.278
HIS58
3.528
LYS61
3.094
VAL62
3.970
ALA65
4.129
LEU66
4.668
Residue
Distance (Å)
LEU83
3.341
LEU86
3.444
HIS87
3.807
LEU91
3.733
VAL93
3.725
ASN97
2.979
PHE98
3.379
LEU101
4.278
VAL132
4.828
SER133
3.668
LEU136
4.040
PDB ID: 4N7O      Capturing the haemoglobin allosteric transition in a single crystal form; Crystal structure of half-liganded human haemoglobin with phosphate at 2.5 A resolution.
Method X-ray diffraction Resolution 2.50 Å Mutation No [5]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:132 or .A:133 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET32
3.885
THR39
4.180
TYR42
3.083
PHE43
3.374
HIS45
2.535
PHE46
3.312
HIS58
3.457
LYS61
3.692
VAL62
3.837
ALA65
3.460
LEU66
4.225
Residue
Distance (Å)
LEU83
3.648
LEU86
4.145
HIS87
2.317
LEU91
3.498
VAL93
3.628
ASN97
3.116
PHE98
3.444
LEU101
3.726
VAL132
3.394
SER133
4.615
LEU136
3.973
PDB ID: 5X2U      Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin after Adding 80 mM phosphate pH 6.7.
Method X-ray diffraction Resolution 2.53 Å Mutation No [3]
PDB Sequence
LSPADKTNVK
11
AAWGKVGAHA
21
GEYGAEALER
31
MFLSFPTTKT
41
YFPHFDLSHG
51

SAQVKGHGKK
61
VADALTNAVA
71
HVDDMPNALS
81
ALSDLHAHKL
91
RVDPVNFKLL
101

SHCLLVTLAA
111
HLPAEFTPAV
121
HASLDKFLAS
131
VSTVLTSKYR
141
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:105 or .A:132 or .A:133 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET32
3.868
THR39
4.182
TYR42
3.408
PHE43
3.402
HIS45
3.311
PHE46
3.353
HIS58
3.131
LYS61
3.622
VAL62
3.789
ALA65
3.950
LEU66
4.371
LEU83
3.472
Residue
Distance (Å)
LEU86
3.619
HIS87
2.185
LEU91
3.413
VAL93
3.429
ASN97
3.291
PHE98
3.592
LEU101
3.552
LEU105
4.317
VAL132
4.229
SER133
4.845
LEU136
3.582
PDB ID: 1NIH      Structure of deoxy-quaternary haemoglobin with liganded beta subunits
Method X-ray diffraction Resolution 2.60 Å Mutation No [6]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:132 or .A:133 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET32
4.006
THR39
4.177
TYR42
3.342
PHE43
3.614
HIS45
3.005
PHE46
4.457
HIS58
3.311
LYS61
3.520
VAL62
3.709
ALA65
3.693
LEU66
4.731
Residue
Distance (Å)
LEU83
3.573
LEU86
3.830
HIS87
3.225
LEU91
3.682
VAL93
3.681
ASN97
3.455
PHE98
3.722
LEU101
3.522
VAL132
4.166
SER133
4.591
LEU136
3.703
PDB ID: 5X2T      Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin after Adding 4 mM bezafibrate pH 7.2.
Method X-ray diffraction Resolution 2.64 Å Mutation No [3]
PDB Sequence
LSPADKTNVK
11
AAWGKVGAHA
21
GEYGAEALER
31
MFLSFPTTKT
41
YFPHFDLSHG
51

SAQVKGHGKK
61
VADALTNAVA
71
HVDDMPNALS
81
ALSDLHAHKL
91
RVDPVNFKLL
101

SHCLLVTLAA
111
HLPAEFTPAV
121
HASLDKFLAS
131
VSTVLTSKYR
141
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:105 or .A:129 or .A:132 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET32
4.108
THR39
4.246
TYR42
3.368
PHE43
3.493
HIS45
2.812
PHE46
3.371
HIS58
3.210
LYS61
3.407
VAL62
3.806
ALA65
3.565
LEU66
4.272
LEU83
3.377
Residue
Distance (Å)
LEU86
3.934
HIS87
2.161
LEU91
3.448
VAL93
3.407
ASN97
3.408
PHE98
3.255
LEU101
3.551
LEU105
4.906
LEU129
4.537
VAL132
4.068
LEU136
3.951
PDB ID: 5X2R      Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin after Adding 10 mM phosphate pH 6.9.
Method X-ray diffraction Resolution 2.70 Å Mutation No [3]
PDB Sequence
LSPADKTNVK
11
AAWGKVGAHA
21
GEYGAEALER
31
MFLSFPTTKT
41
YFPHFDLSHG
51

SAQVKGHGKK
61
VADALTNAVA
71
HVDDMPNALS
81
ALSDLHAHKL
91
RVDPVNFKLL
101

SHCLLVTLAA
111
HLPAEFTPAV
121
HASLDKFLAS
131
VSTVLTSKYR
141
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:105 or .A:129 or .A:132 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET32
3.804
THR39
4.222
TYR42
3.754
PHE43
3.391
HIS45
3.939
PHE46
3.323
HIS58
3.180
LYS61
3.155
VAL62
3.611
ALA65
3.441
LEU66
4.650
LEU83
3.482
Residue
Distance (Å)
LEU86
3.682
HIS87
2.063
LEU91
3.511
VAL93
3.616
ASN97
3.644
PHE98
3.380
LEU101
3.517
LEU105
4.512
LEU129
4.183
VAL132
4.257
LEU136
3.898
PDB ID: 4N7P      Capturing the haemoglobin allosteric transition in a single crystal form; Crystal structure of half-liganded human haemoglobin without phosphate at 2.8 A resolution.
Method X-ray diffraction Resolution 2.81 Å Mutation No [5]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNI or .HNI2 or .HNI3 or :3HNI;style chemicals stick;color identity;select .A:32 or .A:39 or .A:42 or .A:43 or .A:45 or .A:46 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:83 or .A:86 or .A:87 or .A:91 or .A:93 or .A:97 or .A:98 or .A:101 or .A:102 or .A:105 or .A:129 or .A:132 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET32
4.228
THR39
4.022
TYR42
2.956
PHE43
3.477
HIS45
2.498
PHE46
3.487
HIS58
3.308
LYS61
3.211
VAL62
3.979
ALA65
3.570
LEU66
4.011
LEU83
3.552
Residue
Distance (Å)
LEU86
3.810
HIS87
2.300
LEU91
3.303
VAL93
3.538
ASN97
3.282
PHE98
3.229
LEU101
4.160
SER102
4.973
LEU105
4.383
LEU129
4.471
VAL132
4.385
LEU136
3.604
References  Top
REF 1 Direct observation of ligand migration within human hemoglobin at work. Proc Natl Acad Sci U S A. 2020 Mar 3;117(9):4741-4748.
REF 2 Direct observation of photolysis-induced tertiary structural changes in hemoglobin. Proc Natl Acad Sci U S A. 2003 Jun 10;100(12):7039-44.
REF 3 Direct observation of conformational population shifts in crystalline human hemoglobin. J Biol Chem. 2017 Nov 3;292(44):18258-18269.
REF 4 Crystal Structure of Nickel Reconstituted Hemoglobin - A Case for Permanent, T-State Hemoglobin
REF 5 Capturing the hemoglobin allosteric transition in a single crystal form. J Am Chem Soc. 2014 Apr 2;136(13):5097-105.
REF 6 Structure of deoxy-quaternary haemoglobin with liganded beta subunits. J Mol Biol. 1990 Jul 5;214(1):7-14.

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