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 Efaproxyn Ligand Info
Canonical SMILES CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C
InChI 1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKey BNFRJXLZYUTIII-UHFFFAOYSA-N
PubChem Compound ID 122335
Drug Binding Sites of Target  Top
PDB ID: 1G9V      HIGH RESOLUTION CRYSTAL STRUCTURE OF DEOXY HEMOGLOBIN COMPLEXED WITH A POTENT ALLOSTERIC EFFECTOR
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)
PHE36
3.792
VAL96
4.206
LYS99
3.281
LEU100
3.576
Residue
Distance (Å)
HIS103
3.838
ASP126
4.227
ALA130
4.319
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 [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)
PRO95
3.589
THR137
3.675
TYR140
4.184
ARG141
3.301
PHE36
3.739
Residue
Distance (Å)
LYS99
3.232
LEU100
3.508
HIS103
3.547
ASP126
4.245
ALA130
4.659
References  Top
REF 1 High-resolution crystal structure of deoxy hemoglobin complexed with a potent allosteric effector. Protein Sci. 2001 May;10(5):951-7.
REF 2 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.

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