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 T59230 Target Info
Target Name Estradiol 17 beta-dehydrogenase 4 (HSD17B4)
Synonyms MFE-2; HSD17B4; DBP; D-bifunctional protein; 17-beta-hydroxysteroid dehydrogenase 4; 17-beta-HSD 4; 17 beta-hydroxysteroid dehydrogenase type 4
Target Type Literature-reported Target
Gene Name HSD17B4
Biochemical Class Short-chain dehydrogenases reductase
UniProt ID
DHB4_HUMAN
Ligand General Information  Top
Ligand Name Oxtoxynol-10 Ligand Info
Canonical SMILES CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 1S/C34H62O11/c1-33(2,3)30-34(4,5)31-6-8-32(9-7-31)45-29-28-44-27-26-43-25-24-42-23-22-41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-35/h6-9,35H,10-30H2,1-5H3
InChIKey IVKNZCBNXPYYKL-UHFFFAOYSA-N
PubChem Compound ID 454541
Drug Binding Sites of Target  Top
PDB ID: 1IKT      LIGANDED STEROL CARRIER PROTEIN TYPE 2 (SCP-2) LIKE DOMAIN OF HUMAN MULTIFUNCTIONAL ENZYME TYPE 2 (MFE-2)
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
LQSTFVFEEI
15
GRRLKDIGPE
25
VVKKVNAVFE
35
WHITKGGNIG
45
AKWTIDLKSG
55

SGKVYQGPAK
65
GAADTTIILS
75
DEDFMEVVLG
85
KLDPQKAFFS
95
GRLKARGNIM
105

LSQKLQMILK
115
DYAKL
Residue
Distance (Å)
ILE15
4.244
TRP36
3.609
ILE50
4.582
PHE79
3.714
VAL82
3.763
VAL83
3.850
PRO89
3.683
GLN90
3.113
PHE93
3.569
PHE94
3.932
Residue
Distance (Å)
LEU98
4.053
ALA100
4.707
ILE104
4.252
MET105
3.537
SER107
3.205
GLN108
2.954
LEU110
4.207
GLN111
3.181
LEU114
3.675
LYS115
3.990
PDB ID: 6Z1X      Crystal structure of human steroid carrier protein SL (SCP-2L) mutant V83C
Method X-ray diffraction Resolution 2.09 Å Mutation Yes [2]
PDB Sequence
LQSTFVFEEI
15
GRRLKDIGPE
25
VVKKVNAVFE
35
WHITKGGNIG
45
AKWTIDLKSG
55

SGKVYQGPAK
65
GAADTTIILS
75
DEDFMEVCLG
85
KLDPQKAFFS
95
GRLKARGNIM
105

LSQKLQMILK
115
DYAKL
Residue
Distance (Å)
VAL11
3.358
GLU14
3.517
ILE15
4.077
ARG18
3.949
TRP36
3.592
ILE50
4.783
ILE72
4.157
PHE79
3.904
VAL82
3.842
CYS83
3.204
GLY85
4.909
PRO89
3.656
GLN90
2.897
Residue
Distance (Å)
PHE93
4.118
PHE94
4.351
LEU98
4.000
ILE104
4.062
MET105
3.718
SER107
3.432
GLN108
3.333
LEU110
4.199
GLN111
3.493
LEU114
3.708
LYS115
4.020
ALA118
3.726
LYS119
4.330
PDB ID: 6Z1W      Crystal structure of human steroid carrier protein SL (SCP-2L) mutant A100C
Method X-ray diffraction Resolution 2.48 Å Mutation Yes [2]
PDB Sequence
LQSTFVFEEI
15
GRRLKDIGPE
25
VVKKVNAVFE
35
WHITKGGNIG
45
AKWTIDLKSG
55

SGKVYQGPAK
65
GAADTTIILS
75
DEDFMEVVLG
85
KLDPQKAFFS
95
GRLKCRGNIM
105

LSQKLQMILK
115
DYAKL
Residue
Distance (Å)
ILE15
4.521
TRP36
3.524
ILE50
4.908
PHE79
3.920
VAL82
3.889
VAL83
3.930
PRO89
3.841
GLN90
3.424
PHE93
3.972
PHE94
4.258
Residue
Distance (Å)
LEU98
3.998
CYS100
4.861
ILE104
4.172
MET105
3.914
SER107
3.143
GLN108
2.972
LEU110
4.196
GLN111
3.241
LEU114
3.988
LYS115
3.941
References  Top
REF 1 Crystal structure of the liganded SCP-2-like domain of human peroxisomal multifunctional enzyme type 2 at 1.75 A resolution. J Mol Biol. 2001 Nov 9;313(5):1127-38.
REF 2 Engineering Thermostability in Artificial Metalloenzymes to Increase Catalytic Activity. doi:10.1021/acscatal.0c05413.

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