Target Binding Site Detail

Content Navigation (  All   None )                                      
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 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
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)
ASN108
3.074
Residue
Distance (Å)
GLN131
4.797
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
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)
VAL1
3.861
GLU101
4.993
LEU105
4.935
Residue
Distance (Å)
ASN108
3.648
GLN131
3.871
ALA135
4.373
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.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.