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 Nitric oxide Ligand Info
Canonical SMILES [N]=O
InChI 1S/NO/c1-2
InChIKey MWUXSHHQAYIFBG-UHFFFAOYSA-N
PubChem Compound ID 145068
Drug Binding Sites of Target  Top
PDB ID: 5E29      Crystal Structure of Deoxygenated Hemoglobin in Complex with an Allosteric Effector and Nitric Oxide
Method X-ray diffraction Resolution 1.85 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)
LEU29
3.848
PHE43
4.244
HIS58
3.153
Residue
Distance (Å)
VAL62
3.460
HIS87
4.927
LEU101
4.248
PDB ID: 4N8T      Human hemoglobin nitric oxide adduct
Method X-ray diffraction Resolution 1.90 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
Residue
Distance (Å)
LEU29
3.997
PHE43
4.175
HIS58
2.734
Residue
Distance (Å)
VAL62
3.359
HIS87
3.734
LEU101
4.231
PDB ID: 1RPS      Crystallographic Analysis of the Interaction of Nitric Oxide with Quaternary-T Human Hemoglobin. Hemoglobin exposed to NO under anerobic conditions
Method X-ray diffraction Resolution 2.11 Å Mutation No [3]
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
3.716
PHE43
4.117
HIS58
3.212
Residue
Distance (Å)
VAL62
3.521
LEU101
4.250
PDB ID: 1RQ4      Crystallographic Analysis of the Interaction of Nitric Oxide with Quaternary-T Human Hemoglobin, HEMOGLOBIN EXPOSED TO NO UNDER AEROBIC CONDITIONS
Method X-ray diffraction Resolution 2.11 Å Mutation Yes [3]
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 .NO or .NO2 or .NO3 or :3NO;style chemicals stick;color identity;select .A:29 or .A:43 or .A:58 or .A:62 or .A:101; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU29
3.785
PHE43
3.999
HIS58
3.131
Residue
Distance (Å)
VAL62
3.320
LEU101
4.686
PDB ID: 1RQA      Crystallographic Analysis of the Interaction of Nitric Oxide with Quaternary-T Human Hemoglobin. Beta W73E hemoglobin exposed to NO under anaerobic conditions
Method X-ray diffraction Resolution 2.11 Å Mutation Yes [3]
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 .NO or .NO2 or .NO3 or :3NO;style chemicals stick;color identity;select .A:29 or .A:43 or .A:58 or .A:62 or .A:87 or .A:101; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU29
4.011
PHE43
3.954
HIS58
3.404
Residue
Distance (Å)
VAL62
3.543
HIS87
3.920
LEU101
4.321
PDB ID: 1BUW      CRYSTAL STRUCTURE OF S-NITROSO-NITROSYL HUMAN HEMOGLOBIN A
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [4]
PDB Sequence
> Chain A
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
> Chain B
VHLTPEEKSA
10
VTALWGKVNV
20
DEVGGEALGR
30
LLVVYPWTQR
40
FFESFGDLST
50

PDAVMGNPKV
60
KAHGKKVLGA
70
FSDGLAHLDN
80
LKGTFATLSE
90
LHDKLHVDPE
101

NFRLLGNVLV
111
CVLAHHFGKE
121
FTPPVQAAYQ
131
KVVAGVANAL
141
AHK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NO or .NO2 or .NO3 or :3NO;style chemicals stick;color identity;select .A:29 or .A:43 or .A:58 or .A:62 or .A:87 or .A:101 or .B:28 or .B:42 or .B:63 or .B:67 or .B:92 or .B:106; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
LEU29[A]
4.013
PHE43[A]
4.312
HIS58[A]
3.170
VAL62[A]
3.255
HIS87[A]
4.006
LEU101[A]
4.216
Residue [Chain]
Distance (Å)
LEU28[B]
3.944
PHE42[B]
3.951
HIS63[B]
3.069
VAL67[B]
3.227
HIS92[B]
3.979
LEU106[B]
4.342
References  Top
REF 1 Design, Synthesis, and Investigation of Novel Nitric Oxide (NO)-Releasing Prodrugs as Drug Candidates for the Treatment of Ischemic Disorders: Insights into NO-Releasing Prodrug Biotransformation and Hemoglobin-NO Biochemistry. Biochemistry. 2015 Dec 15;54(49):7178-92.
REF 2 Crystallographic characterization of the nitric oxide derivative of R-state human hemoglobin. Nitric Oxide. 2014 May 30;39:46-50.
REF 3 Crystallographic analysis of the interaction of nitric oxide with quaternary-T human hemoglobin. Biochemistry. 2004 Jan 13;43(1):118-32.
REF 4 Crystal structure of the S-nitroso form of liganded human hemoglobin. Biochemistry. 1998 Nov 24;37(47):16459-64.

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