Structure of PDB 2hbh Chain A Binding Site BS02

Receptor Information
>2hbh 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 IDXE4
InChIInChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1
InChIKeyCEEUUHVULXTFGS-BQXVGYHGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C#CC#CC(C)(C)O
ACDLabs 10.04OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C#CC#CC(O)(C)C)CCC12)CC(O)C3
CACTVS 3.341CC(C)(O)C#CC#C[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
CACTVS 3.341CC(C)(O)C#CC#C[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 1.5.0C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C#CC#CC(C)(C)O
FormulaC26 H34 O3
Name1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z);
21-NOR-CALCITRIOL-20(22),23-DIYNE
ChEMBL
DrugBankDB08742
ZINCZINC000058660808
PDB chain2hbh Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hbh Crystal structure of the vitamin D nuclear receptor ligand binding domain in complex with a locked side chain analog of calcitriol
Resolution2.65 Å
Binding residue
(original residue number in PDB)		Y175 L261 S265 R302 S303 S306 W314 H333 H423
Binding residue
(residue number reindexed from 1)		Y22 L48 S52 R89 S90 S93 W101 H120 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:2hbh, PDBe:2hbh, PDBj:2hbh
PDBsum2hbh
PubMed17346665
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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