Structure of PDB 3vt5 Chain A Binding Site BS02

Receptor Information
>3vt5 Chain A (length=240) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLV
SYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLLSNQSFTMDDM
SWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLM
AICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMI
QKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN
Ligand information
Ligand IDYI2
InChIInChI=1S/C28H44O4S/c1-5-28(32,6-2)18-33-19(3)23-11-12-24-21(8-7-14-27(23,24)4)10-9-20-16-25(30)22(13-15-29)26(31)17-20/h9-11,13,19,24-26,29-32H,5-8,12,14-18H2,1-4H3/b20-9-,21-10+,22-13-/t19-,24-,25+,26+,27+/m0/s1
InChIKeyPIRFBNFXEQEXIT-NSHLMRFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(CC)(CSC(C)C1=CCC2C1(CCCC2=CC=C3CC(C(=CCO)C(C3)O)O)C)O
CACTVS 3.370CCC(O)(CC)CS[CH](C)C1=CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCO)[CH](O)C3
CACTVS 3.370CCC(O)(CC)CS[C@@H](C)C1=CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3
OpenEye OEToolkits 1.7.6CCC(CC)(CS[C@@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=CCO)[C@@H](C3)O)O)C)O
ACDLabs 12.01OC3C(=C\CO)\C(O)C/C(=C\C=C1/CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)C3
FormulaC28 H44 O4 S
Name(1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol
ChEMBLCHEMBL511300
DrugBank
ZINC
PDB chain3vt5 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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PDB3vt5 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.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		Y143 L229 V230 S233 S271 S274 W282 C284 H301 H393 Y397 F418
Binding residue
(residue number reindexed from 1)		Y21 L49 V50 S53 S91 S94 W102 C104 H121 H213 Y217 F238
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:3vt5, PDBe:3vt5, PDBj:3vt5
PDBsum3vt5
PubMed23944708
UniProtP13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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