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 T65200 Target Info
Target Name Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)
Synonyms HSD11B1; 11beta-HSD1A; 11HSD1; 11-beta-hydroxysteroid dehydrogenase 1; 11-beta-HSD1; 11-DH; 11 beta-hydroxysteroid dehydrogenase type 1
Target Type Clinical trial Target
Gene Name HSD11B1
Biochemical Class Short-chain dehydrogenases reductase
UniProt ID
DHI1_HUMAN
Ligand General Information  Top
Ligand Name Chaps Ligand Info
Canonical SMILES CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
InChI 1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChIKey UMCMPZBLKLEWAF-BCTGSCMUSA-N
PubChem Compound ID 107670
Drug Binding Sites of Target  Top
PDB ID: 1XU9      Crystal Structure of the Interface Closed Conformation of 11b-hydroxysteroid dehydrogenase isozyme 1
Method X-ray diffraction Resolution 1.55 Å Mutation Yes [1]
PDB Sequence
QPLNEEFRPE
30
MLQGKKVIVT
40
GASKGIGREM
50
AYHLAKMGAH
60
VVVTARSKET
70

LQKVVSHCLE
80
LGAASAHYIA
90
GTMEDMTFAE
100
QFVAQAGKLM
110
GGLDMLILNH
120

ITNTSLNLFH
130
DDIHHVRKSM
140
EVNFLSYVVL
150
TVAALPMLKQ
160
SNGSIVVVSS
170

LAGKVAYPMV
180
AAYSASKFAL
190
DGFFSSIRKE
200
YSVSRVNVSI
210
TLCVLGLIDT
220

ETAMKAVSGI
230
VHMQAAPKEE
240
CALEIIKGGA
250
LRQEEVYYDS
260
SLWTTLLIRN
270

PSRKILEFLY
280
STSYNMDRF
Residue
Distance (Å)
ILE121
3.777
THR124
4.089
LEU126
4.018
SER170
4.272
LEU171
3.332
ALA172
4.244
TYR177
2.691
VAL180
4.337
TYR183
2.901
GLY216
4.348
LEU217
3.521
ILE218
4.889
Residue
Distance (Å)
THR220
4.760
THR222
4.041
ALA223
3.787
ALA226
3.902
VAL227
4.106
VAL231
4.050
GLN234
3.584
ASP259
4.457
SER260
3.974
SER261
3.581
THR264
3.582
PDB ID: 1XU7      Crystal Structure of the Interface Open Conformation of Tetrameric 11b-HSD1
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [1]
PDB Sequence
QPLNEEFRPE
30
MLQGKKVIVT
40
GASKGIGREM
50
AYHLAKMGAH
60
VVVTARSKET
70

LQKVVSHCLE
80
LGAASAHYIA
90
GTMEDMTFAE
100
QFVAQAGKLM
110
GGLDMLILNH
120

ITNTSLNLFH
130
DDIHHVRKSM
140
EVNFLSYVVL
150
TVAALPMLKQ
160
SNGSIVVVSS
170

LAGKVAYPMV
180
AAYSASKFAL
190
DGFFSSIRKE
200
YSVSRVNVSI
210
TLCVLGLIDT
220

ETAMKAVSGI
230
VHMQAAPKEE
240
CALEIIKGGA
250
LRQEEVYYDS
260
SLWTTLLIRN
270

PSRKILEFLY
280
STS
Residue
Distance (Å)
ILE121
3.621
THR124
3.738
LEU126
3.797
SER170
4.076
LEU171
3.360
ALA172
3.883
TYR177
2.601
VAL180
4.093
TYR183
2.982
GLY216
4.152
LEU217
3.537
ILE218
4.789
THR220
4.724
Residue
Distance (Å)
THR222
4.115
ALA223
3.663
ALA226
3.786
VAL227
3.681
VAL231
4.247
GLN234
3.474
ASP259
4.079
SER260
3.552
SER261
3.413
THR264
3.435
PRO271
3.333
SER272
3.409
ILE275
3.564
References  Top
REF 1 Conformational flexibility in crystal structures of human 11beta-hydroxysteroid dehydrogenase type I provide insights into glucocorticoid interconversion and enzyme regulation. J Biol Chem. 2005 Feb 11;280(6):4639-48.

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