Structure of PDB 3az3 Chain A Binding Site BS01

Receptor Information
>3az3 Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSVTLE
LSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEV
IMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGL
KKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCR
HPPPLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLEVFG
Ligand information
Ligand IDDS6
InChIInChI=1S/C31H46O5/c1-8-31(9-2,24-12-10-23(21(3)18-24)11-16-28(33)30(5,6)7)25-13-15-27(22(4)19-25)36-20-26(32)14-17-29(34)35/h10,12-13,15,18-19,26,28,32-33H,8-9,11,14,16-17,20H2,1-7H3,(H,34,35)/t26-,28-/m0/s1
InChIKeyYAAVVZVAZRPBGF-XCZPVHLTSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC(CC)(c1ccc(CC[CH](O)C(C)(C)C)c(C)c1)c2ccc(OC[CH](O)CCC(O)=O)c(C)c2
OpenEye OEToolkits 1.7.2CCC(CC)(c1ccc(c(c1)C)CCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O
CACTVS 3.370CCC(CC)(c1ccc(CC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2
OpenEye OEToolkits 1.7.2CCC(CC)(c1ccc(c(c1)C)CC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O
ACDLabs 12.01O=C(O)CCC(O)COc1ccc(cc1C)C(c2ccc(c(c2)C)CCC(O)C(C)(C)C)(CC)CC
FormulaC31 H46 O5
Name(4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid
ChEMBL
DrugBank
ZINCZINC000072142551
PDB chain3az3 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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PDB3az3 Novel nonsecosteroidal vitamin D(3) carboxylic acid analogs for osteoporosis, and SAR analysis.
Resolution1.36 Å
Binding residue
(original residue number in PDB)		Y143 L233 V234 S237 R274 S275 W286 V300 H305 H497 Y401 F422
Binding residue
(residue number reindexed from 1)		Y24 L63 V64 S67 R104 S105 W116 V130 H135 H224 Y228 F249
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:3az3, PDBe:3az3, PDBj:3az3
PDBsum3az3
PubMed21795053
UniProtP11473|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

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