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 T34234 Target Info
Target Name Vitamin D3 receptor (VDR)
Synonyms Vitamin D(3) receptor; Nuclear vitamin D receptor; Nuclear receptor subfamily 1 group I member 1; NR1I1; 1,25-dihydroxyvitamin D3 receptor
Target Type Successful Target
Gene Name VDR
Biochemical Class Nuclear hormone receptor
UniProt ID
VDR_HUMAN
Ligand General Information  Top
Ligand Name (1s,3r,5z,7e,14beta,17alpha,20s)-20-[5-(1-Hydroxy-1-Methylethyl)furan-2-Yl]-9,10-Secopregna-5,7,10-Triene-1,3-Diol Ligand Info
Canonical SMILES CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)C4=CC=C(O4)C(C)(C)O
InChI 1S/C28H40O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,12-13,18,21-24,29-31H,1,6-7,10-11,14-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,28+/m0/s1
InChIKey LQSIVELXOQAADQ-YQCVTLPCSA-N
PubChem Compound ID 53313342
Drug Binding Sites of Target  Top
PDB ID: 3OGT      Design, Chemical synthesis, Functional characterization and Crystal structure of the sidechain analogue of 1,25-dihydroxyvitamin D3.
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
SLRPKLSEEQ
128
QRIIAILLDA
138
HHKTYDPTYS
148
DFCQFRPPVR
158
VNDGGGSVTL
219

ELSQLSMLPH
229
LADLVSYSIQ
239
KVIGFAKMIP
249
GFRDLTSEDQ
259
IVLLKSSAIE
269

VIMLRSNESF
279
TMDDMSWTCG
289
NQDYKYRVSD
299
VTKAGHSLEL
309
IEPLIKFQVG
319

LKKLNLHEEE
329
HVLLMAICIV
339
SPDRPGVQDA
349
ALIEAIQDRL
359
SNTLQTYIRC
369

RHPPPGSHLL
379
YAKMIQKLAD
389
LRSLNEEHSK
399
QYRCLSFQPE
409
CSMKLTPLVL
419

EVFG
Residue
Distance (Å)
TYR143
2.872
TYR147
3.902
PHE150
4.272
LEU227
3.758
LEU230
4.095
ALA231
4.958
LEU233
3.945
VAL234
3.555
SER237
2.731
ILE268
3.505
ILE271
3.709
MET272
4.366
ARG274
2.974
SER275
3.369
Residue
Distance (Å)
SER278
2.771
TRP286
3.551
CYS288
3.594
TYR295
4.155
VAL300
3.685
ALA303
4.907
HIS305
2.837
LEU309
3.714
LEU313
3.991
HIS397
2.811
TYR401
4.102
LEU404
4.555
VAL418
4.265
PHE422
4.421
PDB ID: 3TKC      Design, Synthesis, Evaluation and Structure of Vitamin D Analogues with Furan Side Chains
Method X-ray diffraction Resolution 1.75 Å Mutation No [2]
PDB Sequence
SLRPKLSEEQ
128
QRIIAILLDA
138
HHKTYDPTYS
148
DFCQFRPPVR
158
VNDGGGSVTL
219

ELSQLSMLPH
229
LADLVSYSIQ
239
KVIGFAKMIP
249
GFRDLTSEDQ
259
IVLLKSSAIE
269

VIMLRSNESF
279
TMDDMSWTCG
289
NQDYKYRVSD
299
VTKAGHSLEL
309
IEPLIKFQVG
319

LKKLNLHEEE
329
HVLLMAICIV
339
SPDRPGVQDA
349
ALIEAIQDRL
359
SNTLQTYIRC
369

RHPPPGSHLL
379
YAKMIQKLAD
389
LRSLNEEHSK
399
QYRCLSFQPE
409
CSMKLTPLVL
419

EVFG
Residue
Distance (Å)
TYR143
2.874
TYR147
3.895
PHE150
4.260
LEU227
3.747
LEU230
4.118
ALA231
4.975
LEU233
3.962
VAL234
3.550
SER237
2.735
ILE268
3.515
ILE271
3.678
MET272
4.375
ARG274
2.964
SER275
3.383
Residue
Distance (Å)
SER278
2.783
TRP286
3.548
CYS288
3.590
TYR295
4.121
VAL300
3.692
ALA303
4.845
HIS305
2.725
LEU309
3.743
LEU313
4.009
HIS397
2.909
TYR401
4.174
LEU404
4.464
VAL418
4.288
PHE422
4.461
References  Top
REF 1 Design, Chemical synthesis, Functional characterization and Crystal structure of the sidechain analogue of 1,25-dihydroxyvitamin D3.
REF 2 Design, synthesis, evaluation, and structure of vitamin D analogues with furan side chains. Chemistry. 2012 Jan 9;18(2):603-12.

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