Structure of PDB 3vt9 Chain A Binding Site BS02

Receptor Information
>3vt9 Chain A (length=233) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLV
SYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDSQ
DYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSP
DRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLR
SLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN
Ligand information
Ligand IDYI4
InChIInChI=1S/C31H50O4/c1-6-8-23-14-17-31(5)26(21(2)9-7-16-30(3,4)35)12-13-27(31)24(23)11-10-22-19-28(33)25(15-18-32)29(34)20-22/h6,10-11,15,21,23,26-29,32-35H,1,7-9,12-14,16-20H2,2-5H3/b22-10-,24-11+,25-15+/t21-,23-,26-,27+,28-,29-,31-/m1/s1
InChIKeyVQPYCEUJPLIUFQ-ZVOFGSMJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC3C(=C\CO)\C(O)C\C(=C\C=C1/C(C/C=C)CCC2(C)C(C(C)CCCC(O)(C)C)CCC12)C3
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CC[C@H](/C2=C\C=C3C[C@H](C(=CCO)[C@@H](C3)O)O)CC=C)C
CACTVS 3.370C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CC=C3C[CH](O)C(=CCO)[CH](O)C3)[CH](CC[C]12C)CC=C
CACTVS 3.370C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)[C@@H](CC[C@]12C)CC=C
OpenEye OEToolkits 1.7.6CC(CCCC(C)(C)O)C1CCC2C1(CCC(C2=CC=C3CC(C(=CCO)C(C3)O)O)CC=C)C
FormulaC31 H50 O4
Name(1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-1,3-diol
ChEMBLCHEMBL2426446
DrugBank
ZINC
PDB chain3vt9 Chain A Residue 500 [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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PDB3vt9 Crystal structures of hereditary vitamin D-resistant rickets-associated vitamin D receptor mutants R270L and W282R bound to 1,25-dihydroxyvitamin D3 and synthetic ligands.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y143 Y147 F150 S233 R270 S271 S274 V296 H301 H393
Binding residue
(residue number reindexed from 1)		Y21 Y25 F28 S53 R90 S91 S94 V109 H114 H206
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:3vt9, PDBe:3vt9, PDBj:3vt9
PDBsum3vt9
PubMed23944708
UniProtP13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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