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 T31825 Target Info
Target Name Hemoglobin subunit beta (HBB)
Synonyms LVVhemorphin7; Hemoglobin beta chain; Betaglobin; Beta-globin
Target Type Clinical trial Target
Gene Name HBB
Biochemical Class Pore-forming globin
UniProt ID
HBB_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: 4N8T      Human hemoglobin nitric oxide adduct
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
VHLTPEEKSA
10
VTALWGKVNV
20
DEVGGEALGR
30
LLVVYPWTQR
40
FFESFGDLST
50

PDAVMGNPKV
60
KAHGKKVLGA
70
FSDGLAHLDN
80
LKGTFATLSE
90
LHCDKLHVDP
100

ENFRLLGNVL
110
VCVLAHHFGK
120
EFTPPVQAAY
130
QKVVAGVANA
140
LAHKYH
Residue
Distance (Å)
LEU28
4.316
PHE42
3.904
HIS63
2.738
Residue
Distance (Å)
VAL67
3.175
HIS92
4.119
LEU106
4.339
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 [2]
PDB Sequence
VHLTPEEKSA
10
VTALWGKVNV
20
DEVGGEALGR
30
LLVVYPWTQR
40
FFESFGDLST
50

PDAVMGNPKV
60
KAHGKKVLGA
70
FSDGLAHLDN
80
LKGTFATLSE
90
LHCDKLHVDP
100

ENFRLLGNVL
110
VCVLAHHFGK
120
EFTPPVQAAY
130
QKVVAGVANA
140
LAHKYH
Residue
Distance (Å)
LEU28
4.375
PHE42
4.098
HIS63
3.085
Residue
Distance (Å)
VAL67
3.164
HIS92
3.999
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 [2]
PDB Sequence
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
AHKYH
Residue
Distance (Å)
LEU28
4.266
PHE42
4.095
HIS63
3.161
Residue
Distance (Å)
VAL67
3.191
HIS92
4.009
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 [2]
PDB Sequence
MHLTPEEKSA
10
VTALWGKVNV
20
DEVGGEALGR
30
LLVVYPETQR
40
FFESFGDLST
50

PDAVMGNPKV
60
KAHGKKVLGA
70
FSDGLAHLDN
80
LKGTFATLSE
90
LHCDKLHVDP
100

ENFRLLGNVL
110
VCVLAHHFGK
120
EFTPPVQAAY
130
QKVVAGVANA
140
LAHKYH
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 .B:28 or .B:42 or .B:63 or .B:67 or .B:92; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU28
4.468
PHE42
3.941
HIS63
3.030
Residue
Distance (Å)
VAL67
2.995
HIS92
3.963
References  Top
REF 1 Crystallographic characterization of the nitric oxide derivative of R-state human hemoglobin. Nitric Oxide. 2014 May 30;39:46-50.
REF 2 Crystallographic analysis of the interaction of nitric oxide with quaternary-T human hemoglobin. Biochemistry. 2004 Jan 13;43(1):118-32.

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