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Receptor Information

>3vtb Chain A (length=240) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLV
SYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDM
SWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLM
AICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMI
QKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN

Ligand ID

TKA

InChI

InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h9-10,22,25-27,29-33,36-38H,2,5-7,11-21H2,1,3H3/b28-10+/t22-,25-,26+,27-,29-,30+,31-,32-,33-,34-,35-/m1/s1

InChIKey

RDOXAQMJPJCGHT-KJUWVWBVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(CC#CC(C12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C(C6)O)O)C
CACTVS 3.370	C[CH](CC#C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6
CACTVS 3.370	C[C@H](CC#C[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6C[C@@H](O)C(=C)[C@H](O)C6
ACDLabs 12.01	OC6C(=C)\C(O)C/C(=C\C=C4/CCCC5(C)C(C(C)CC#CC(O)C23CC1CC(CC(C1)C2)C3)CCC45)C6
OpenEye OEToolkits 1.7.6	C[C@H](CC#C[C@H](C12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C@@H](C6)O)O)C

Formula

C35 H50 O3

Name

(1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

ChEMBL

DrugBank

ZINC

PDB chain

3vtb 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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Structure summary

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PDB	3vtb Combination of Triple Bond and Adamantane Ring on the Vitamin D Side Chain Produced Partial Agonists for Vitamin D Receptor.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	Y143 L223 V230 S233 R270 S271 S274 W282 C284 H301 H393 F418
Binding residue (residue number reindexed from 1)	Y21 L43 V50 S53 R90 S91 S94 W102 C104 H121 H213 F238
Annotation score	1
Binding affinity	MOAD: ic50=0.5nM PDBbind-CN: -logKd/Ki=9.30,IC50=0.5nM

Enzyme Commision number

	Molecular Function
GO:0003677	DNA binding
GO:0004879	nuclear receptor activity

	Biological Process
GO:0006355	regulation of DNA-templated transcription

PDB	RCSB:3vtb, PDBe:3vtb, PDBj:3vtb
PDBsum	3vtb
PubMed	24773565
UniProt	P13053\|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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Structure of PDB 3vtb Chain A Binding Site BS02