Structure of PDB 3a40 Chain X Binding Site BS01

Receptor Information
>3a40 Chain X (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSVT
LELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAI
EVIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQV
GLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIR
CRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLV
LEVFG
Ligand information
Ligand ID23R
InChIInChI=1S/C29H46O4/c1-18-22(14-24(30)19(2)26(18)31)10-9-21-8-7-13-28(5)23(21)11-12-25(28)29(6)16-20(17-33-29)15-27(3,4)32/h9-10,19-20,23-26,30-32H,1,7-8,11-17H2,2-6H3/b21-9+,22-10-/t19-,20+,23-,24+,25-,26+,28-,29-/m0/s1
InChIKeyCDTXSCLKUNDXBZ-MWPSFRNWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@]4(C[C@H](CO4)CC(C)(C)O)C)C)/C(=C)[C@H]1O)O
CACTVS 3.341C[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH]2CC[CH]3[C]4(C)C[CH](CO4)CC(C)(C)O)C(=C)[CH]1O
OpenEye OEToolkits 1.5.0CC1C(CC(=CC=C2CCCC3(C2CCC3C4(CC(CO4)CC(C)(C)O)C)C)C(=C)C1O)O
CACTVS 3.341C[C@H]1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]4(C)C[C@H](CO4)CC(C)(C)O)/C(=C)[C@H]1O
ACDLabs 10.04OC(CC1CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C)C(O)C(C)C(O)C2)CCCC34C)(C)C
FormulaC29 H46 O4
Name(1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
ChEMBL
DrugBank
ZINCZINC000058632696
PDB chain3a40 Chain X Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a40 Structure-function relationships and crystal structures of the vitamin D receptor bound 2 alpha-methyl-(20S,23S)- and 2 alpha-methyl-(20S,23R)-epoxymethano-1 alpha,25-dihydroxyvitamin D3
Resolution1.45 Å
Binding residue
(original residue number in PDB)		Y143 S237 R274 S275 S278 W286 Y295 H305 H397
Binding residue
(residue number reindexed from 1)		Y26 S69 R106 S107 S110 W118 Y127 H137 H229
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:3a40, PDBe:3a40, PDBj:3a40
PDBsum3a40
PubMed20070104
UniProtP11473|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

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