Structure of PDB 4ite Chain A Binding Site BS01

Receptor Information
>4ite Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGSVTLE
LSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEV
IMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGL
KKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCR
HPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLE
VFG
Ligand information
Ligand IDTEY
InChIInChI=1S/C30H48N4O3/c1-20(8-6-15-29(3,4)37)25-12-13-26-22(9-7-16-30(25,26)5)10-11-23-18-27(35)24(28(36)21(23)2)14-17-34-32-19-31-33-34/h10-11,19-20,24-28,35-37H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t20-,24+,25-,26+,27-,28-,30-/m1/s1
InChIKeyIFHRQILUGOUOIV-YVUZACRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](CCn4ncnn4)[CH](O)C3=C
CACTVS 3.370C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](CCn4ncnn4)[C@H](O)C3=C
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)CCn4ncnn4)O)C
OpenEye OEToolkits 1.7.6CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)CCn4ncnn4)O)C
ACDLabs 12.01n1cnnn1CCC4C(O)CC(=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23)\C(=C)C4O
FormulaC30 H48 N4 O3
Name
ChEMBLCHEMBL2407821
DrugBank
ZINCZINC000096273217
PDB chain4ite Chain A Residue 501 [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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PDB4ite Synthesis of 2 alpha-heteroarylalkyl active vitamin d3 with therapeutic effect on enhancing bone mineral density in vivo
Resolution2.49 Å
Binding residue
(original residue number in PDB)		Y143 D144 Y147 Y236 S237 I271 R274 S275 S278 W286 H305 H397
Binding residue
(residue number reindexed from 1)		Y26 D27 Y30 Y66 S67 I101 R104 S105 S108 W116 H135 H227
Annotation score1
Binding affinityBindingDB: EC50=0.010000nM
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
View graph for
Biological Process
External links
PDB RCSB:4ite, PDBe:4ite, PDBj:4ite
PDBsum4ite
PubMed24900728
UniProtP11473|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

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