Structure of PDB 5lga Chain A Binding Site BS02

Receptor Information
>5lga Chain A (length=238) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRLSMLPHLADLVSY
SIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSW
SCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAI
CLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLA
DLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEV
Ligand information
Ligand ID6VH
InChIInChI=1S/C32H40F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,6,8-10,13-14,16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1
InChIKeyIOHHJACKQNKBKZ-GEJQTTJQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)C#CC[CH](CC#CC(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 2.0.5CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CC#CC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.385CC(C)(O)C#CC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 2.0.5C[C@]12CCCC(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)[C@@H]1CC[C@@H]2[C@H](CC#CC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O
FormulaC32 H40 F6 O4
Name(1~{R},3~{S},5~{Z})-5-[2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(6~{R})-1,1,1-tris(fluoranyl)-10-methyl-2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain5lga 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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PDB5lga Structural analysis and biological activities of BXL0124, a gemini analog of vitamin D.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y175 L261 V262 S265 R302 S303 S306 W314 C316 H333 L337 L341 H423 Y427 F448
Binding residue
(residue number reindexed from 1)		Y22 L47 V48 S51 R88 S89 S92 W100 C102 H119 L123 L127 H209 Y213 F234
Annotation score1
Binding affinityMOAD: ic50=0.23nM
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
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5lga, PDBe:5lga, PDBj:5lga
PDBsum5lga
PubMed27650654
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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