Structure of PDB 3tkc Chain A Binding Site BS01

Receptor Information
>3tkc Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSVTL
ELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIE
VIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVG
LKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRC
RHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVL
EVFG
Ligand information
Ligand IDFMV
InChIInChI=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
InChIKeyLQSIVELXOQAADQ-YQCVTLPCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H](c1ccc(o1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
OpenEye OEToolkits 1.7.0CC(c1ccc(o1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
CACTVS 3.370C[CH]([CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C)c4oc(cc4)C(C)(C)O
CACTVS 3.370C[C@@H]([C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C)c4oc(cc4)C(C)(C)O
ACDLabs 12.01OC(c1oc(cc1)C(C3CCC4C(=C\C=C2/C(=C)C(O)CC(O)C2)\CCCC34C)C)(C)C
FormulaC28 H40 O4
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
ChEMBL
DrugBank
ZINCZINC000098208894
PDB chain3tkc Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3tkc Design, synthesis, evaluation, and structure of vitamin D analogues with furan side chains.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y143 V234 S237 I268 R274 S275 S278 W286 V300 H305 H397
Binding residue
(residue number reindexed from 1)		Y25 V65 S68 I99 R105 S106 S109 W117 V131 H136 H228
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:3tkc, PDBe:3tkc, PDBj:3tkc
PDBsum3tkc
PubMed22162241
UniProtP11473|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

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