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 NADP+ Ligand Info
Canonical SMILES C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N
InChI 1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey XJLXINKUBYWONI-NNYOXOHSSA-O
PubChem Compound ID 5886
Drug Binding Sites of Target  Top
PDB ID: 4BB5      Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
FRPEMLQGKK
36
VIVTGASKGI
46
GREMAYHLAK
56
MGAHVVVTAR
66
SKETLQKVVS
76

HCLELGAASA
86
HYIAGTMEDM
96
TFAEQFVAQA
106
GKLMGGLDML
116
ILNHITNTSL
126

NLFHDDIHHV
136
RKSMEVNFLS
146
YVVLTVAALP
156
MLKQSNGSIV
166
VVSSLAGKVA
176

YPLVAAYSAS
186
KFALDGFFSS
196
IRKEYSVSRV
206
NVSITLCVLG
216
LIDTETAMKA
226

VSGIVHMQAA
236
PKEECALEII
246
KGGALRQEEV
256
YYDSSRWTTL
266
LIRNPSRKIL
276

EELYSTSYNM
286
DRF
Residue
Distance (Å)
GLY41
3.074
ALA42
3.547
SER43
2.607
LYS44
3.625
GLY45
3.271
ILE46
2.754
GLY47
4.367
THR64
4.895
ALA65
3.510
ARG66
2.716
SER67
3.067
GLY91
3.760
THR92
2.995
MET93
2.953
GLU94
3.834
ASN119
2.737
HIS120
3.886
Residue
Distance (Å)
ILE121
2.972
THR122
4.108
ASN123
4.152
VAL142
4.121
TYR147
3.951
VAL168
3.465
SER169
3.128
SER170
3.538
TYR183
2.654
LYS187
2.908
LEU215
3.298
GLY216
2.996
LEU217
3.615
ILE218
2.665
THR220
2.925
THR222
2.830
ALA223
3.358
PDB ID: 4BB6      Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors
Method X-ray diffraction Resolution 2.55 Å Mutation No [1]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPLVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPSRKI
275

LEELYSTSYN
285
WDRFIN
Residue
Distance (Å)
GLY41
3.249
ALA42
3.794
SER43
2.671
LYS44
3.573
GLY45
3.221
ILE46
2.824
GLY47
4.272
THR64
4.983
ALA65
3.744
ARG66
2.803
SER67
2.770
GLY91
3.674
THR92
3.422
MET93
2.898
GLU94
4.448
ASN119
2.676
HIS120
3.682
Residue
Distance (Å)
ILE121
3.049
THR122
4.342
ASN123
3.902
VAL142
4.198
TYR147
3.893
VAL168
3.276
SER169
3.281
SER170
3.646
TYR183
2.722
LYS187
3.063
LEU215
3.517
GLY216
3.329
LEU217
3.416
ILE218
2.644
THR220
2.597
THR222
2.675
ALA223
3.418
PDB ID: 3TFQ      Crystal structure of 11b-hsd1 double mutant (l262r, f278e) complexed with 8-{[(2-CYANOPYRIDIN-3-YL)METHYL]SULFANYL}-6-HYDROXY-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDINE-5-CARBONITRILE
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [2]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPCRKI
275

LEELYSTSYN
285
MD
Residue
Distance (Å)
GLY41
3.128
ALA42
3.661
SER43
2.805
LYS44
3.501
GLY45
3.401
ILE46
2.857
GLY47
4.466
ALA65
3.635
ARG66
2.856
SER67
2.603
GLY91
3.894
THR92
3.129
MET93
2.926
GLU94
3.958
ASN119
2.708
HIS120
3.733
ILE121
2.884
Residue
Distance (Å)
THR122
4.068
ASN123
4.052
VAL142
4.306
TYR147
3.989
VAL168
3.459
SER169
3.107
SER170
3.796
TYR183
2.649
LYS187
2.877
LEU215
3.274
GLY216
3.074
LEU217
3.483
ILE218
2.790
THR220
2.776
THR222
2.922
ALA223
3.341
PDB ID: 5PGY      CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336)
Method X-ray diffraction Resolution 2.07 Å Mutation Yes [3]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPCRKI
275

LEELYSTSYN
285
MDR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:40 or .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:171 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR40
4.889
GLY41
2.539
ALA42
3.495
SER43
2.730
LYS44
2.793
GLY45
3.377
ILE46
2.800
GLY47
4.168
THR64
4.581
ALA65
3.446
ARG66
2.765
SER67
2.603
THR70
4.868
GLY91
3.120
THR92
2.328
MET93
2.853
GLU94
3.293
ASN119
2.345
HIS120
3.672
Residue
Distance (Å)
ILE121
3.084
THR122
4.167
ASN123
3.328
VAL142
4.150
TYR147
4.019
VAL168
3.005
SER169
2.263
SER170
2.995
LEU171
4.098
TYR183
2.493
LYS187
2.175
LEU215
2.498
GLY216
2.494
LEU217
3.514
ILE218
2.731
ASP219
4.782
THR220
2.443
THR222
2.879
ALA223
2.849
PDB ID: 3H6K      Crystal Structure of Human 11-beta-hydroxysteroid-dehydrogenase Bound to an Ortho-chlro-sulfonyl-piperazine Inhibitor
Method X-ray diffraction Resolution 2.19 Å Mutation Yes [4]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSLWTT
265
LLIRNPSRKI
275

LEFLYSTSYN
285
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.184
ALA42
3.750
SER43
2.760
LYS44
3.409
GLY45
3.158
ILE46
2.869
GLY47
4.294
THR64
4.893
ALA65
3.437
ARG66
2.754
SER67
2.686
THR70
4.578
GLY91
3.997
THR92
3.103
MET93
2.805
GLU94
3.757
ASN119
2.662
HIS120
3.657
Residue
Distance (Å)
ILE121
3.083
THR122
4.302
ASN123
3.817
VAL142
4.303
TYR147
3.812
VAL168
3.328
SER169
3.373
SER170
2.726
TYR183
2.766
LYS187
2.728
LEU215
3.162
GLY216
3.110
LEU217
3.544
ILE218
2.815
THR220
2.700
THR222
2.564
ALA223
2.906
PDB ID: 3BZU      Crystal structure of human 11-beta-hydroxysteroid dehydrogenase(HSD1) in complex with NADP and thiazolone inhibitor
Method X-ray diffraction Resolution 2.25 Å Mutation Yes [5]
PDB Sequence
EEFRPEMLQG
34
KKVIVTGASK
44
GIGREMAYHL
54
AKMGAHVVVT
64
ARSKETLQKV
74

VSHCLELGAA
84
SAHYIAGTME
94
DMTFAEQFVA
104
QAGKLMGGLD
114
MLILNHITNT
124

SLNLFHDDIH
134
HVRKSMEVNF
144
LSYVVLTVAA
154
LPMLKQSNGS
164
IVVVSSLAGK
174

VAYPMVAAYS
184
ASKFALDGFF
194
SSIRKEYSVS
204
RVNVSITLCV
214
LGLIDTETAM
224

KAVSGIVHMQ
234
AAPKEECALE
244
IIKGGALRQE
254
EVYYDSSLWT
264
TLLIRNPSRK
274

ILEFLYSTSY
284
NMD
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:171 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.260
ALA42
3.771
SER43
2.828
LYS44
3.455
GLY45
3.353
ILE46
2.810
GLY47
4.392
ALA65
3.712
ARG66
2.590
SER67
3.242
THR70
4.685
GLY91
3.861
THR92
3.085
MET93
2.845
GLU94
4.228
ASN119
2.623
HIS120
3.562
ILE121
2.949
Residue
Distance (Å)
THR122
4.121
ASN123
4.075
VAL142
4.052
TYR147
4.034
VAL168
3.333
SER169
3.430
SER170
3.165
LEU171
4.950
TYR183
2.801
LYS187
2.905
LEU215
3.191
GLY216
3.102
LEU217
3.383
ILE218
2.900
THR220
2.839
THR222
2.679
ALA223
3.331
PDB ID: 3FRJ      Crystal Structure of 11b-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Piperidyl Benzamide Inhibitor
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [6]
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

ETAMKAVSGH
232
MQAAPKEECA
242
LEIIKGGALR
252
QEEVYYDSSL
262
WTTLLIRNPS
272

RKILEFLYST
282
SY
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:171 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.179
ALA42
3.813
SER43
2.567
LYS44
2.692
GLY45
3.538
ILE46
3.003
GLY47
4.481
ALA65
3.585
ARG66
2.554
SER67
2.795
GLY91
3.808
THR92
3.236
MET93
2.847
GLU94
4.145
ASN119
2.734
HIS120
3.609
ILE121
2.930
Residue
Distance (Å)
THR122
4.132
ASN123
4.979
VAL142
4.290
TYR147
4.057
VAL168
3.457
SER169
3.413
SER170
3.357
LEU171
4.758
TYR183
2.627
LYS187
2.860
LEU215
3.390
GLY216
3.281
LEU217
3.543
ILE218
2.892
THR220
2.831
THR222
2.630
ALA223
3.574
PDB ID: 3HFG      Crystal Structure of Human 11-beta-hydroxysteroid-dehydrogenase Bound to an Sulfonyl-piperazine Inhibitor
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [4]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSLWTT
265
LLIRNPSRKI
275

LEFLYSTS
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.177
ALA42
3.772
SER43
2.920
LYS44
3.457
GLY45
3.223
ILE46
2.952
GLY47
4.298
ALA65
3.607
ARG66
2.763
SER67
2.955
THR70
4.828
GLY91
3.951
THR92
3.095
MET93
2.665
GLU94
4.133
ASN119
3.040
HIS120
3.675
Residue
Distance (Å)
ILE121
3.329
THR122
4.439
ASN123
3.991
VAL142
4.398
TYR147
3.974
VAL168
3.422
SER169
3.286
SER170
3.221
TYR183
2.696
LYS187
2.891
LEU215
3.251
GLY216
3.184
LEU217
4.018
ILE218
3.383
THR220
2.596
THR222
2.668
ALA223
3.071
PDB ID: 3CH6      Crystal Structure of 11beta-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
Method X-ray diffraction Resolution 2.35 Å Mutation Yes [7]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPCRKI
275

LEELYSTSYN
285
MDRF
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.248
ALA42
3.781
SER43
2.820
LYS44
3.534
GLY45
3.375
ILE46
2.804
GLY47
4.461
ALA65
3.695
ARG66
2.762
SER67
3.240
GLY91
3.814
THR92
3.179
MET93
2.797
GLU94
3.975
ASN119
2.568
HIS120
3.794
ILE121
3.138
Residue
Distance (Å)
THR122
4.217
ASN123
4.079
VAL142
4.193
TYR147
3.932
VAL168
3.731
SER169
3.188
SER170
3.597
TYR183
2.559
LYS187
3.038
LEU215
3.445
GLY216
3.011
LEU217
3.659
ILE218
2.685
THR220
2.755
THR222
2.818
ALA223
3.293
PDB ID: 3CZR      Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Arylsulfonylpiperazine Inhibitor
Method X-ray diffraction Resolution 2.35 Å Mutation Yes [8]
PDB Sequence
QQPLNEEFRP
29
EMLQGKKVIV
39
TGASKGIGRE
49
MAYHLAKMGA
59
HVVVTARSKE
69

TLQKVVSHCL
79
ELGAASAHYI
89
AGTMEDMTFA
99
EQFVAQAGKL
109
MGGLDMLILN
119

HITNTSLNLF
129
HDDIHHVRKS
139
MEVNFLSYVV
149
LTVAALPMLK
159
QSNGSIVVVS
169

SLAGKVAYPM
179
VAAYSASKFA
189
LDGFFSSIRK
199
EYSVSRVNVS
209
ITLCVLGLID
219

TETAMKAVSG
229
VHMQAAPKEE
240
CALEIIKGGA
250
LRQEEVYYDS
260
SLWTTLLIRN
270

PSRKILEFLY
280
STSYN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.176
ALA42
3.563
SER43
2.568
LYS44
3.687
GLY45
3.009
ILE46
2.782
GLY47
4.479
THR64
4.939
ALA65
3.349
ARG66
2.568
SER67
2.852
THR70
4.612
GLY91
3.639
THR92
3.520
MET93
2.887
GLU94
3.993
ASN119
2.689
HIS120
3.790
Residue
Distance (Å)
ILE121
3.161
THR122
4.275
ASN123
4.061
VAL142
4.226
TYR147
4.121
VAL168
3.509
SER169
3.198
SER170
3.052
TYR183
2.393
LYS187
2.904
LEU215
3.449
GLY216
3.290
LEU217
3.417
ILE218
2.941
THR220
2.927
THR222
3.284
ALA223
3.442
PDB ID: 4IJU      Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with (1S,4S)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
Method X-ray diffraction Resolution 2.35 Å Mutation Yes [9]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPCRKI
275

LEELYSTSYN
285
MDRFIN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.174
ALA42
3.694
SER43
2.804
LYS44
3.631
GLY45
3.310
ILE46
2.839
GLY47
4.375
THR64
4.986
ALA65
3.566
ARG66
2.804
SER67
3.309
THR70
4.681
GLY91
3.836
THR92
3.150
MET93
2.820
GLU94
3.739
ASN119
2.587
HIS120
3.808
Residue
Distance (Å)
ILE121
3.143
THR122
4.268
ASN123
4.013
VAL142
4.368
TYR147
3.897
VAL168
3.510
SER169
3.186
SER170
3.611
TYR183
2.630
LYS187
3.001
LEU215
3.315
GLY216
3.182
LEU217
3.452
ILE218
2.936
THR220
2.712
THR222
2.551
ALA223
3.319
PDB ID: 4IJV      Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine
Method X-ray diffraction Resolution 2.35 Å Mutation Yes [9]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPCRKI
275

LEELYSTSYN
285
MDRFIN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.223
ALA42
3.784
SER43
2.793
LYS44
3.514
GLY45
3.404
ILE46
2.866
GLY47
4.494
ALA65
3.609
ARG66
2.831
SER67
3.061
THR70
4.707
GLY91
3.846
THR92
3.219
MET93
2.840
GLU94
3.742
ASN119
2.610
HIS120
3.799
Residue
Distance (Å)
ILE121
2.988
THR122
4.227
ASN123
4.199
VAL142
4.265
TYR147
3.940
VAL168
3.461
SER169
3.246
SER170
3.689
TYR183
2.521
LYS187
3.034
LEU215
3.292
GLY216
3.129
LEU217
3.679
ILE218
2.843
THR220
2.627
THR222
3.294
ALA223
3.139
PDB ID: 4IJW      Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
Method X-ray diffraction Resolution 2.35 Å Mutation Yes [9]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPCRKI
275

LEELYSTSYN
285
MDR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.238
ALA42
3.818
SER43
2.822
LYS44
3.538
GLY45
3.373
ILE46
2.833
GLY47
4.393
ALA65
3.488
ARG66
2.809
SER67
3.276
GLY91
3.894
THR92
3.269
MET93
2.924
GLU94
3.694
ASN119
2.655
HIS120
3.798
ILE121
3.071
Residue
Distance (Å)
THR122
4.211
ASN123
4.167
VAL142
4.083
TYR147
4.040
VAL168
3.543
SER169
3.213
SER170
3.545
TYR183
2.685
LYS187
2.875
LEU215
3.316
GLY216
3.130
LEU217
3.749
ILE218
2.834
THR220
2.652
THR222
2.671
ALA223
3.327
PDB ID: 5PGU      CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone
Method X-ray diffraction Resolution 2.35 Å Mutation Yes [3]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPCRKI
275

LEELYSTSYN
285
MD
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:40 or .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:171 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR40
4.924
GLY41
2.553
ALA42
3.815
SER43
2.644
LYS44
2.802
GLY45
3.492
ILE46
2.824
GLY47
4.132
THR64
4.828
ALA65
3.660
ARG66
2.882
SER67
3.280
THR70
4.921
GLY91
3.421
THR92
2.322
MET93
2.948
GLU94
3.296
ASN119
2.356
HIS120
3.754
Residue
Distance (Å)
ILE121
2.926
THR122
4.233
ASN123
3.301
VAL142
4.155
TYR147
3.903
VAL168
2.957
SER169
2.109
SER170
3.033
LEU171
4.227
TYR183
2.482
LYS187
2.894
LEU215
2.463
GLY216
2.502
LEU217
3.421
ILE218
2.760
ASP219
4.628
THR220
2.409
THR222
2.898
ALA223
2.851
PDB ID: 5PGV      CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE
Method X-ray diffraction Resolution 2.35 Å Mutation Yes [3]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPCRKI
275

LEELYSTSYN
285
MD
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:40 or .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:171 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR40
4.857
GLY41
2.643
ALA42
3.447
SER43
2.859
LYS44
2.839
GLY45
3.291
ILE46
2.825
GLY47
4.098
THR64
4.585
ALA65
3.412
ARG66
2.797
SER67
2.570
THR70
4.462
GLY91
3.212
THR92
2.346
MET93
2.866
GLU94
3.320
ASN119
2.393
HIS120
3.759
Residue
Distance (Å)
ILE121
2.979
THR122
4.187
ASN123
3.223
VAL142
4.248
TYR147
3.986
VAL168
3.001
SER169
2.307
SER170
2.975
LEU171
4.047
TYR183
2.484
LYS187
2.478
LEU215
2.508
GLY216
2.567
LEU217
3.435
ILE218
2.699
ASP219
4.647
THR220
2.535
THR222
2.810
ALA223
2.742
PDB ID: 5PGW      CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3- HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Method X-ray diffraction Resolution 2.37 Å Mutation Yes [3]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPCRKI
275

LEELYSTSY
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:40 or .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:171 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR40
4.975
GLY41
2.638
ALA42
3.325
SER43
2.744
LYS44
2.778
GLY45
3.430
ILE46
2.778
GLY47
4.166
THR64
4.817
ALA65
3.054
ARG66
2.675
SER67
2.877
GLY91
3.249
THR92
2.348
MET93
2.900
GLU94
3.350
ASN119
2.457
HIS120
3.722
ILE121
2.938
Residue
Distance (Å)
THR122
4.064
ASN123
3.175
VAL142
3.997
TYR147
4.113
VAL168
2.987
SER169
2.285
SER170
2.863
LEU171
3.988
TYR183
2.559
LYS187
2.822
LEU215
2.448
GLY216
2.594
LEU217
3.564
ILE218
2.817
ASP219
4.716
THR220
2.410
THR222
3.095
ALA223
2.901
PDB ID: 5QII      CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(3-(1-(4-CHLOROPHENYL)CYCLOPROPYL) -[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8-YL)PROPAN-2-OL
Method X-ray diffraction Resolution 2.45 Å Mutation Yes [10]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPCRKI
275

LEELYSTSYN
285
MD
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:40 or .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:171 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR40
4.930
GLY41
2.505
ALA42
3.379
SER43
2.430
LYS44
2.722
GLY45
3.356
ILE46
2.720
GLY47
4.025
THR64
4.545
ALA65
3.681
ARG66
2.734
SER67
3.307
THR70
4.505
GLY91
3.258
THR92
2.478
MET93
2.920
GLU94
3.445
LEU118
4.875
ASN119
1.788
HIS120
3.671
Residue
Distance (Å)
ILE121
3.024
THR122
4.263
ASN123
3.202
VAL142
4.005
TYR147
3.373
VAL168
2.901
SER169
2.365
SER170
2.845
LEU171
4.172
TYR183
2.427
LYS187
2.890
LEU215
2.641
GLY216
2.568
LEU217
3.759
ILE218
2.951
ASP219
4.651
THR220
2.535
THR222
3.415
ALA223
2.950
PDB ID: 3D4N      Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor
Method X-ray diffraction Resolution 2.50 Å Mutation Yes [11]
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

ETAMKAVSIV
231
HMQAAPKEEC
241
ALEIIKGGAL
251
RQEEVYYDSS
261
LWTTLLIRNP
271

SRKILEFLYS
281
T
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.252
ALA42
3.758
SER43
2.718
LYS44
3.761
GLY45
3.535
ILE46
2.805
GLY47
4.227
THR64
4.941
ALA65
3.862
ARG66
2.837
SER67
3.203
GLY91
4.025
THR92
3.389
MET93
2.903
GLU94
3.757
ASN119
2.722
HIS120
3.785
Residue
Distance (Å)
ILE121
3.211
THR122
4.154
ASN123
3.972
VAL142
4.214
TYR147
4.335
VAL168
3.354
SER169
3.491
SER170
3.347
TYR183
2.525
LYS187
2.990
LEU215
3.211
GLY216
3.156
LEU217
3.459
ILE218
2.721
THR220
2.750
THR222
3.172
ALA223
3.314
PDB ID: 5PGX      CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Method X-ray diffraction Resolution 2.50 Å Mutation Yes [3]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPCRKI
275

LEELYSTSYN
285
MD
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:171 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
2.680
ALA42
3.649
SER43
2.678
LYS44
2.862
GLY45
3.443
ILE46
2.781
GLY47
4.232
THR64
4.759
ALA65
3.545
ARG66
2.774
SER67
3.272
THR70
3.624
GLY91
3.628
THR92
2.852
MET93
2.850
GLU94
3.348
ASN119
2.480
HIS120
3.779
ILE121
2.985
Residue
Distance (Å)
THR122
4.156
ASN123
3.120
VAL142
4.074
TYR147
3.892
VAL168
2.841
SER169
2.278
SER170
2.803
LEU171
4.187
TYR183
2.572
LYS187
3.176
LEU215
2.612
GLY216
2.645
LEU217
3.297
ILE218
2.717
ASP219
4.934
THR220
2.792
THR222
3.132
ALA223
2.796
PDB ID: 3D3E      Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Benzamide Inhibitor
Method X-ray diffraction Resolution 2.60 Å Mutation Yes [11]
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
VQAAPKEECA
242
LEIIKGGALR
252
QEEVYYDSSL
262
WTTLLIRNPS
272

RKILEFLYST
282
SY
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.236
ALA42
3.877
SER43
2.774
LYS44
3.719
GLY45
3.364
ILE46
2.927
GLY47
4.243
ALA65
3.470
ARG66
2.658
SER67
2.988
THR70
4.953
GLY91
4.107
THR92
3.072
MET93
2.853
GLU94
3.835
ASN119
2.577
HIS120
3.843
Residue
Distance (Å)
ILE121
3.104
THR122
4.175
ASN123
3.989
VAL142
4.344
TYR147
4.160
VAL168
3.366
SER169
3.330
SER170
3.166
TYR183
2.771
LYS187
2.869
LEU215
3.438
GLY216
3.300
LEU217
3.130
ILE218
3.169
THR220
2.812
THR222
2.653
ALA223
3.178
PDB ID: 3OQ1      Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Diarylsulfone Inhibitor
Method X-ray diffraction Resolution 2.60 Å Mutation Yes [12]
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
S
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.151
ALA42
3.450
SER43
2.434
LYS44
2.481
GLY45
3.748
ILE46
3.050
GLY47
4.124
ALA65
3.582
ARG66
2.633
SER67
3.071
GLY91
4.186
THR92
3.143
MET93
2.850
GLU94
4.460
ASN119
3.233
HIS120
3.649
ILE121
3.357
Residue
Distance (Å)
THR122
4.351
ASN123
4.290
VAL142
4.257
TYR147
4.031
VAL168
3.354
SER169
3.537
SER170
2.861
TYR183
2.402
LYS187
2.685
LEU215
3.348
GLY216
3.267
LEU217
3.832
ILE218
2.966
THR220
3.019
THR222
2.472
ALA223
2.912
PDB ID: 3FCO      Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with Benzamide Inhibitor
Method X-ray diffraction Resolution 2.65 Å Mutation Yes [13]
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

ETAMKAVSGH
232
MQAAPKEECA
242
LEIIKGGALR
252
QEEVYYDSSL
262
WTTLLIRNPS
272

RKILEFLYST
282
SYNMDRF
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.283
ALA42
3.711
SER43
2.742
LYS44
3.638
GLY45
3.117
ILE46
2.949
GLY47
4.540
ALA65
3.537
ARG66
2.519
SER67
2.882
THR70
4.630
GLY91
3.747
THR92
3.246
MET93
2.814
GLU94
4.047
ASN119
2.608
HIS120
3.863
ILE121
3.096
Residue
Distance (Å)
THR122
4.385
ASN123
3.779
VAL142
4.474
TYR147
4.164
VAL168
3.634
SER169
3.240
SER170
3.460
TYR183
2.448
LYS187
2.957
LEU215
3.350
GLY216
3.526
LEU217
3.485
ILE218
3.036
THR220
2.963
GLU221
4.453
THR222
2.771
ALA223
3.567
PDB ID: 2BEL      Structure of human 11-beta-hydroxysteroid dehydrogenase in complex with NADP and carbenoxolone
Method X-ray diffraction Resolution 2.11 Å Mutation No [14]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSLWTT
265
LLI
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.126
ALA42
3.483
SER43
2.794
LYS44
3.641
GLY45
3.563
ILE46
2.940
GLY47
4.348
ALA65
3.500
ARG66
2.699
SER67
2.582
THR70
4.976
GLY91
3.714
THR92
3.080
MET93
2.769
GLU94
4.127
ASN119
2.590
HIS120
3.733
Residue
Distance (Å)
ILE121
2.977
THR122
4.182
ASN123
4.746
VAL142
4.295
TYR147
3.838
VAL168
3.450
SER169
3.112
SER170
3.556
TYR183
2.973
LYS187
2.867
LEU215
3.733
GLY216
3.152
LEU217
3.551
ILE218
2.817
THR220
2.642
THR222
2.645
ALA223
3.306
PDB ID: 2ILT      Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Sulfone Inhibitor
Method X-ray diffraction Resolution 2.30 Å Mutation No [15]
PDB Sequence
QHQHQHQHQH
20
QQPNEEFRPE
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
STSYN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:70 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
2.990
ALA42
3.640
SER43
2.739
LYS44
3.560
GLY45
3.422
ILE46
2.987
GLY47
4.597
ALA65
3.512
ARG66
2.782
SER67
3.098
THR70
4.992
GLY91
3.622
THR92
3.109
MET93
2.699
GLU94
4.165
ASN119
2.581
HIS120
3.531
Residue
Distance (Å)
ILE121
3.029
THR122
4.251
ASN123
4.305
VAL142
4.142
TYR147
4.151
VAL168
3.382
SER169
3.111
SER170
3.706
TYR183
2.753
LYS187
3.139
LEU215
3.274
GLY216
3.135
LEU217
3.308
ILE218
2.566
THR220
2.777
THR222
3.055
ALA223
3.368
PDB ID: 3PDJ      Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [16]
PDB Sequence
QQPLNEEFRP
29
EMLQGKKVIV
39
TGASKGIGRE
49
MAYHLAKMGA
59
HVVVTARSKE
69

TLQKVVSHCL
79
ELGAASAHYI
89
AGTMEDMTFA
99
EQFVAQAGKL
109
MGGLDMLILN
119

HITNTSLNLF
129
HDDIHHVRKS
139
MEVNFLSYVV
149
LTVAALPMLK
159
QSNGSIVVVS
169

SLAGKVAYPM
179
VAAYSASKFA
189
LDGFFSSIRK
199
EYSVSRVNVS
209
ITLCVLGLID
219

TETAMKAVSG
229
IVHMQAAPKE
239
ECALEIIKGG
249
ALRQEEVYYD
259
SSLWTTLLIR
269

NPSRKILEFL
279
YSTSYNMDRF
289
IN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.100
ALA42
3.738
SER43
2.764
LYS44
3.449
GLY45
3.481
ILE46
3.026
GLY47
4.521
ALA65
3.587
ARG66
2.772
SER67
2.527
GLY91
3.764
THR92
2.949
MET93
2.828
GLU94
4.023
ASN119
2.714
HIS120
3.703
ILE121
2.986
Residue
Distance (Å)
THR122
4.234
ASN123
4.453
VAL142
4.352
TYR147
3.886
VAL168
3.367
SER169
3.181
SER170
3.676
TYR183
2.880
LYS187
2.830
LEU215
3.380
GLY216
3.082
LEU217
3.461
ILE218
2.709
THR220
2.731
THR222
2.683
ALA223
3.622
PDB ID: 3D5Q      Crystal Structure of 11b-HSD1 in Complex with Triazole Inhibitor
Method X-ray diffraction Resolution 2.55 Å Mutation Yes [17]
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

ETAMKAVMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSLWTT
265
LLIRNPSRKI
275

LEFLYSTSYN
285
MDRF
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
2.904
ALA42
3.917
SER43
2.773
LYS44
3.373
GLY45
3.380
ILE46
2.860
GLY47
4.299
THR64
4.976
ALA65
3.510
ARG66
2.535
SER67
3.308
GLY91
3.831
THR92
3.264
MET93
2.831
GLU94
4.108
ASN119
2.808
HIS120
3.616
Residue
Distance (Å)
ILE121
3.107
THR122
4.196
ASN123
4.331
VAL142
4.153
TYR147
3.979
VAL168
3.417
SER169
3.204
SER170
3.488
TYR183
2.698
LYS187
2.963
LEU215
3.255
GLY216
3.471
LEU217
3.443
ILE218
3.026
THR220
2.861
THR222
3.387
ALA223
3.306
PDB ID: 4HFR      Human 11beta-Hydroxysteroid Dehydrogenase Type 1 in complex with an orally bioavailable acidic inhibitor AZD4017.
Method X-ray diffraction Resolution 2.73 Å Mutation Yes [18]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPLVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVMQAAPKEE
240
CALEIIKGGA
250
LRQEEVYYDS
260
SRWTTLLIRN
270
PSRKILEELY
280

STSYN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:171 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.156
ALA42
3.637
SER43
2.597
LYS44
2.851
GLY45
3.230
ILE46
2.834
GLY47
4.240
ALA65
3.285
ARG66
2.545
SER67
3.170
GLY91
3.695
THR92
3.182
MET93
2.972
GLU94
4.219
ASN119
2.873
HIS120
3.754
ILE121
3.164
Residue
Distance (Å)
THR122
4.191
ASN123
4.364
VAL142
3.836
TYR147
3.933
VAL168
3.463
SER169
3.330
SER170
3.440
LEU171
4.973
TYR183
2.551
LYS187
2.841
LEU215
3.424
GLY216
3.103
LEU217
3.407
ILE218
2.734
THR220
2.723
THR222
2.656
ALA223
3.524
PDB ID: 4C7K      11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor
Method X-ray diffraction Resolution 1.91 Å Mutation Yes [19]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPLVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPSRKI
275

LEELYSTS
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.134
ALA42
3.651
SER43
2.671
LYS44
3.652
GLY45
3.452
ILE46
2.860
GLY47
4.529
THR64
4.915
ALA65
3.563
ARG66
2.800
SER67
2.646
GLY91
3.878
THR92
3.228
MET93
2.891
GLU94
4.097
ASN119
2.728
HIS120
3.779
Residue
Distance (Å)
ILE121
3.240
THR122
4.320
ASN123
3.957
VAL142
4.120
TYR147
4.031
VAL168
3.382
SER169
3.139
SER170
3.689
TYR183
2.669
LYS187
2.940
LEU215
3.367
GLY216
3.050
LEU217
3.536
ILE218
2.749
THR220
2.709
THR222
2.706
ALA223
3.407
PDB ID: 4C7J      11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor
Method X-ray diffraction Resolution 2.16 Å Mutation Yes [19]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPLVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPSRKI
275

LEELYSTSYN
285
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.124
ALA42
3.701
SER43
2.774
LYS44
3.319
GLY45
3.461
ILE46
2.963
GLY47
4.456
THR64
4.958
ALA65
3.477
ARG66
2.710
SER67
2.938
GLY91
3.701
THR92
3.141
MET93
2.871
GLU94
4.074
ASN119
2.736
HIS120
3.873
Residue
Distance (Å)
ILE121
2.945
THR122
4.108
ASN123
4.276
VAL142
3.987
TYR147
3.949
VAL168
3.493
SER169
3.184
SER170
3.721
TYR183
2.668
LYS187
2.926
LEU215
3.389
GLY216
3.132
LEU217
3.455
ILE218
2.844
THR220
2.738
THR222
2.558
ALA223
3.394
PDB ID: 2IRW      Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Ether Inhibitor
Method X-ray diffraction Resolution 3.10 Å Mutation No [20]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPMVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSLWTT
265
LLIRNPSRKI
275

LEFLYSTSYN
285
MDRF
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:65 or .A:66 or .A:67 or .A:91 or .A:92 or .A:93 or .A:94 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
3.148
ALA42
3.625
SER43
2.857
LYS44
3.596
GLY45
3.742
ILE46
2.996
GLY47
4.111
ALA65
3.316
ARG66
2.740
SER67
3.415
GLY91
3.822
THR92
3.350
MET93
2.798
GLU94
4.246
ASN119
2.640
HIS120
3.737
ILE121
3.039
Residue
Distance (Å)
THR122
4.164
ASN123
3.909
VAL142
4.299
TYR147
3.994
VAL168
3.425
SER169
3.526
SER170
3.700
TYR183
2.783
LYS187
3.031
LEU215
3.369
GLY216
3.259
LEU217
3.623
ILE218
2.652
ASP219
4.977
THR220
2.905
THR222
3.085
ALA223
3.449
PDB ID: 4YYZ      11B-HYDROXYSTEROID DEHYDROGENASE TYPE I IN COMPLEX WITH INHIBITOR
Method X-ray diffraction Resolution 3.20 Å Mutation No [21]
PDB Sequence
EFRPEMLQGK
35
KVIVTGASKG
45
IGREMAYHLA
55
KMGAHVVVTA
65
RSKETLQKVV
75

SHCLELGAAS
85
AHYIAGTMED
95
MTFAEQFVAQ
105
AGKLMGGLDM
115
LILNHITNTS
125

LNLFHDDIHH
135
VRKSMEVNFL
145
SYVVLTVAAL
155
PMLKQSNGSI
165
VVVSSLAGKV
175

AYPLVAAYSA
185
SKFALDGFFS
195
SIRKEYSVSR
205
VNVSITLCVL
215
GLIDTETAMK
225

AVSGIVHMQA
235
APKEECALEI
245
IKGGALRQEE
255
VYYDSSRWTT
265
LLIRNPSRKI
275

LEELYSTSY
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:64 or .A:65 or .A:66 or .A:67 or .A:71 or .A:91 or .A:92 or .A:93 or .A:94 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:138 or .A:142 or .A:147 or .A:168 or .A:169 or .A:170 or .A:171 or .A:183 or .A:187 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY41
2.672
ALA42
3.352
SER43
1.777
LYS44
2.824
GLY45
3.423
ILE46
2.924
GLY47
4.030
THR64
4.473
ALA65
2.843
ARG66
2.529
SER67
2.794
LEU71
4.923
GLY91
2.935
THR92
3.008
MET93
2.881
GLU94
2.855
LEU118
4.638
ASN119
2.195
HIS120
3.881
ILE121
3.086
Residue
Distance (Å)
THR122
3.754
ASN123
3.061
LYS138
4.139
VAL142
3.733
TYR147
3.563
VAL168
2.982
SER169
2.491
SER170
2.888
LEU171
3.938
TYR183
1.766
LYS187
3.231
LEU215
2.627
GLY216
2.690
LEU217
3.465
ILE218
2.672
ASP219
4.485
THR220
2.716
THR222
2.655
ALA223
3.097
References  Top
REF 1 Free-Wilson and structural approaches to co-optimizing human and rodent isoform potency for 11-hydroxysteroid dehydrogenase type 1 (11-HSD1) inhibitors. J Med Chem. 2012 Dec 13;55(23):10652-61.
REF 2 Discovery of 3-hydroxy-4-cyano-isoquinolines as novel, potent, and selective inhibitors of human 11beta-hydroxydehydrogenase 1 (11beta-HSD1). Bioorg Med Chem Lett. 2011 Nov 15;21(22):6693-8.
REF 3 Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11-Hydroxysteroid Dehydrogenase Type 1 Inhibitor. J Med Chem. 2017 Jun 22;60(12):4932-4948.
REF 4 Efficacious 11beta-hydroxysteroid dehydrogenase type I inhibitors in the diet-induced obesity mouse model. J Med Chem. 2009 Sep 10;52(17):5449-61.
REF 5 Structural characterization and pharmacodynamic effects of an orally active 11beta-hydroxysteroid dehydrogenase type 1 inhibitor. Chem Biol Drug Des. 2008 Jan;71(1):36-44.
REF 6 Discovery and optimization of piperidyl benzamide derivatives as a novel class of 11beta-HSD1 inhibitors. Bioorg Med Chem Lett. 2009 Mar 15;19(6):1797-801.
REF 7 Pyridine amides as potent and selective inhibitors of 11beta-hydroxysteroid dehydrogenase type 1. Bioorg Med Chem Lett. 2008 Jun 1;18(11):3168-72.
REF 8 Discovery and initial SAR of arylsulfonylpiperazine inhibitors of 11beta-hydroxysteroid dehydrogenase type 1 (11beta-HSD1). Bioorg Med Chem Lett. 2008 Jun 15;18(12):3513-6.
REF 9 Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11-Hydroxysteroid Dehydrogenase Type 1 (11-HSD-1). ACS Med Chem Lett. 2014 May 22;5(7):803-8.
REF 10 Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD-1). ACS Med Chem Lett. 2018 Nov 13;9(12):1170-1174.
REF 11 Discovery of novel, potent benzamide inhibitors of 11beta-hydroxysteroid dehydrogenase type 1 (11beta-HSD1) exhibiting oral activity in an enzyme inhibition ex vivo model. J Med Chem. 2008 Jul 10;51(13):3953-60.
REF 12 The synthesis and SAR of novel diarylsulfone 11beta-HSD1 inhibitors. Bioorg Med Chem Lett. 2010 Dec 1;20(23):7071-5.
REF 13 Optimization of novel di-substituted cyclohexylbenzamide derivatives as potent 11 beta-HSD1 inhibitors. Bioorg Med Chem Lett. 2009 Mar 1;19(5):1446-50.
REF 14 The High Resolution Structures of Human, Murine and Guinea Pig 11-Beta-Hydroxysteroid Dehydrogenase Type 1 Reveal Critical Differences in Active Site Architecture
REF 15 Adamantane sulfone and sulfonamide 11-beta-HSD1 Inhibitors. Bioorg Med Chem Lett. 2007 Jan 15;17(2):527-32.
REF 16 Synthesis and optimization of novel 4,4-disubstituted cyclohexylbenzamide derivatives as potent 11beta-HSD1 inhibitors. Bioorg Med Chem Lett. 2011 Jan 1;21(1):405-10.
REF 17 Distinctive molecular inhibition mechanisms for selective inhibitors of human 11beta-hydroxysteroid dehydrogenase type 1. Bioorg Med Chem. 2008 Oct 1;16(19):8922-31.
REF 18 Discovery of a potent, selective, and orally bioavailable acidic 11-hydroxysteroid dehydrogenase type 1 (11-HSD1) inhibitor: discovery of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]-3-piperidyl]acetic acid (AZD4017). J Med Chem. 2012 Jun 28;55(12):5951-64.
REF 19 Optimization of brain penetrant 11beta-hydroxysteroid dehydrogenase type I inhibitors and in vivo testing in diet-induced obese mice. J Med Chem. 2014 Feb 13;57(3):970-86.
REF 20 Discovery of adamantane ethers as inhibitors of 11beta-HSD-1: Synthesis and biological evaluation. Bioorg Med Chem Lett. 2007 Feb 1;17(3):750-5.
REF 21 Design of pyrozolo-pyrimidines as 11beta-HSD1 inhibitors through optimisation of molecular electrostatic potential.. doi:10.1039/C5MD00043B.

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