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 2,3-bisphospho-D-glycerate Ligand Info
Canonical SMILES C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O
InChI 1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
InChIKey XOHUEYCVLUUEJJ-UWTATZPHSA-N
PubChem Compound ID 186004
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)
VAL1
4.361
LYS82
2.748
Residue
Distance (Å)
HIS143
4.170
PDB ID: 3WCP      Deoxyhemoglobin SH-drug complex
Method X-ray diffraction Resolution 1.94 Å Mutation No [2]
PDB Sequence
HLTPEEKSAV
11
TALWGKVNVD
21
EVGGEALGRL
31
LVVYPWTQRF
41
FESFGDLSTP
51

DAVMGNPKVK
61
AHGKKVLGAF
71
SDGLAHLDNL
81
KGTFATLSEL
91
HDKLHVDPEN
102

FRLLGNVLVC
112
VLAHHFGKEF
122
TPPVQAAYQK
132
VVAGVANALA
142
HKYH
Residue
Distance (Å)
HIS2
2.658
LYS82
2.520
Residue
Distance (Å)
ASN139
4.041
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.
REF 2 Deoxyhemoglobin SH-drug complex

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