Structure of PDB 2zmi Chain A Binding Site BS02

Receptor Information
>2zmi Chain A (length=242) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPKLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLAD
LVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMD
DMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVL
LMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAK
MIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN
Ligand information
Ligand IDTT2
InChIInChI=1S/C35H52O3/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/h4,6,9-10,22,25-27,29-33,36-38H,2,5,7-8,11-21H2,1,3H3/b6-4+,28-10+/t22-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35-/m0/s1
InChIKeyMOSWJCBKXGNCIG-HBOJQGNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](\C=C\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
OpenEye OEToolkits 1.5.0CC(C=CCC(C12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C(C6)O)O)C
CACTVS 3.341C[CH](C=CC[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6
CACTVS 3.341C[C@@H](\C=C\C[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C6\C[C@@H](O)C(=C)[C@H](O)C6
ACDLabs 10.04OC6/C(=C)C(O)CC(=C\C=C2\C1CCC(C1(C)CCC2)C(/C=C/CC(O)C35CC4CC(CC(C3)C4)C5)C)\C6
FormulaC35 H52 O3
Name(1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain2zmi Chain A Residue 1 [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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PDB2zmi Crystal structures of rat vitamin d receptor bound to adamantyl vitamin d analogs: structural basis for vitamin d receptor antagonism and partial agonism
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y143 F150 L223 A227 S233 M268 R270 S271 S274 W282 C284 A299 H301 H393 L410
Binding residue
(residue number reindexed from 1)		Y23 F30 L45 A49 S55 M90 R92 S93 S96 W104 C106 A121 H123 H215 L232
Annotation score1
Binding affinityMOAD: ic50=3nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2zmi, PDBe:2zmi, PDBj:2zmi
PDBsum2zmi
PubMed18710208
UniProtP13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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