Structure of PDB 3vjt Chain A Binding Site BS02

Receptor Information
>3vjt Chain A (length=238) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRPLSMLPHLADLVSY
SIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSW
DCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAI
CIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQK
LADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN
Ligand information
Ligand ID10R
InChIInChI=1S/C17H42B10O4/c1-3-15(30,4-2)8-5-6-9-16-18-19(16)21(16)22(16)20(16,18)24(18)17(10-12-31-13-14(29)7-11-28)23(18,19,24)25(17,19,21)27(17,21,22)26(17,20,22)24/h14,18-30H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyCZLKNINFVMBXBM-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[BH]1234[BH]567[BH]189[BH]212[BH]33%10C454([BH]656[BH]433[BH]%1011[BH]353[BH]768C9213CCOCC(CCO)O)CCCCC(CC)(CC)O
CACTVS 3.370CCC(O)(CC)CCCC[C]1234[BH]567[BH]189[BH]2%10%11[BH]3%12%13[BH]45%14[BH]6%15%16[BH]78%17[BH]9%10%18[BH]%11%12%19[BH]%13%14%15[C]%16%17%18%19CCOC[C@H](O)CCO
OpenEye OEToolkits 1.7.6[BH]1234[BH]567[BH]189[BH]212[BH]33%10C454([BH]656[BH]433[BH]%1011[BH]353[BH]768C9213CCOC[C@@H](CCO)O)CCCCC(CC)(CC)O
CACTVS 3.370CCC(O)(CC)CCCC[C]1234[BH]567[BH]189[BH]2%10%11[BH]3%12%13[BH]45%14[BH]6%15%16[BH]78%17[BH]9%10%18[BH]%11%12%19[BH]%13%14%15[C]%16%17%18%19CCOC[CH](O)CCO
FormulaC17 H42 B10 O4
Name1-(2-[(R)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydroxyheptyl)-1,12-dicarba-closo-dodecaborane
ChEMBL
DrugBank
ZINC
PDB chain3vjt Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vjt Boron Cluster-based Development of Potent Nonsecosteroidal Vitamin D Receptor Ligands: Direct Observation of Hydrophobic Interaction between Protein Surface and Carborane
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V230 S233 I267 R270 S271 W282 V296 H301 H393
Binding residue
(residue number reindexed from 1)		V48 S51 I85 R88 S89 W100 V114 H119 H211
Annotation score1
Binding affinityMOAD: ic50=4.1uM
PDBbind-CN: -logKd/Ki=5.39,IC50=4.1uM
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:3vjt, PDBe:3vjt, PDBj:3vjt
PDBsum3vjt
PubMed22066785
UniProtP13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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