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 2-[4-({[(3,5-Dichlorophenyl)amino]carbonyl}amino)phenoxy]-2-methylpropanoic acid Ligand Info
Canonical SMILES CC(C)(C(=O)O)OC1=CC=C(C=C1)NC(=O)NC2=CC(=CC(=C2)Cl)Cl
InChI 1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)
InChIKey OYJPTSMWFKGZJM-UHFFFAOYSA-N
PubChem Compound ID 195347
Drug Binding Sites of Target  Top
PDB ID: 2D5Z      Crystal structure of T-state human hemoglobin complexed with three L35 molecules
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
Residue
Distance (Å)
PRO95
3.488
THR137
3.772
Residue
Distance (Å)
TYR140
4.291
ARG141
3.479
PDB ID: 2D60      Crystal structure of deoxy human hemoglobin complexed with two L35 molecules
Method X-ray diffraction Resolution 1.70 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
3.588
VAL96
4.452
LYS99
3.760
LEU100
3.539
Residue
Distance (Å)
HIS103
3.597
ASP126
4.367
ALA130
4.269
References  Top
REF 1 R-state haemoglobin with low oxygen affinity: crystal structures of deoxy human and carbonmonoxy horse haemoglobin bound to the effector molecule L35. J Mol Biol. 2006 Feb 24;356(3):790-801.

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