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 Sphingosine-1-phosphate Ligand Info
Canonical SMILES CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O
InChI 1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
InChIKey DUYSYHSSBDVJSM-KRWOKUGFSA-N
PubChem Compound ID 5283560
Drug Binding Sites of Target  Top
PDB ID: 5KSI      Crystal structure of deoxygenated hemoglobin in complex with sphingosine phosphate and 2,3-Bisphosphoglycerate
Method X-ray diffraction Resolution 1.80 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
3.558
THR41
3.201
TYR42
3.185
PHE43
4.844
PRO44
3.608
HIS45
3.510
Residue
Distance (Å)
LYS90
2.714
LEU91
3.307
ARG92
3.094
LYS99
2.888
LEU100
3.067
HIS103
3.489
PDB ID: 5KSJ      Crystal structure of deoxygenated hemoglobin in complex with Sphingosine phosphate
Method X-ray diffraction Resolution 2.40 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)
PHE36
3.109
THR38
4.203
VAL96
4.436
Residue
Distance (Å)
LYS99
2.540
LEU100
3.668
HIS103
4.073
References  Top
REF 1 Structural and Functional Insight of Sphingosine 1-Phosphate-Mediated Pathogenic Metabolic Reprogramming in Sickle Cell Disease. Sci Rep. 2017 Nov 10;7(1):15281.

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