Structure of PDB 4ia2 Chain A Binding Site BS02

Receptor Information
>4ia2 Chain A (length=239) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRRLSMLPHLADLVS
YSIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMS
WSCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMA
ICLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKL
ADLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEV
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 chain4ia2 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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PDB4ia2 Diastereotopic and deuterium effects in gemini.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		Y175 L261 V262 S265 R302 S303 S306 W314 V328 H333 L338 L341 H423
Binding residue
(residue number reindexed from 1)		Y22 L48 V49 S52 R89 S90 S93 W101 V115 H120 L125 L128 H210
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:4ia2, PDBe:4ia2, PDBj:4ia2
PDBsum4ia2
PubMed23566225
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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