Structure of PDB 4ia7 Chain A Binding Site BS02

Receptor Information
>4ia7 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]
MLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRRLSMLPHLADLVSY
SIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSW
SCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAI
CLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLA
DLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEV
Ligand information
Ligand IDBIV
InChIInChI=1S/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28+,29+,32-/m1/s1
InChIKeyWTQXZYVWLNPNEX-LKUPKUSPSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(CCCC(O)(C)C)CCCC(O)(C)C)CCC12)CC(O)C3
OpenEye OEToolkits 1.7.5CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC(C)(C)O)CCCC(C)(C)O
CACTVS 3.385CC(C)(O)CCCC(CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 1.7.5C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C(CCCC(C)(C)O)CCCC(C)(C)O
CACTVS 3.385CC(C)(O)CCCC(CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
FormulaC32 H54 O4
Name21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E);
GEMINI
ChEMBLCHEMBL94219
DrugBank
ZINCZINC000013558331
PDB chain4ia7 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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PDB4ia7 Diastereotopic and deuterium effects in gemini.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V262 S265 R302 S303 S306 W314 H333 L337 L341 H423
Binding residue
(residue number reindexed from 1)		V48 S51 R88 S89 S92 W100 H119 L123 L127 H209
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
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:4ia7, PDBe:4ia7, PDBj:4ia7
PDBsum4ia7
PubMed23566225
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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