Structure of PDB 5ien Chain B Binding Site BS01

Receptor Information
>5ien Chain B (length=124) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKEAIEAALADFVKAYNSKDAAGVASKYMDDAAIFPLDMARVDGRQNIQ
KLWQGLMDMGVSEPKLTTLDVQESGDFAFESGSISLKGPGKDSKLVDIAG
KYVEVWRKGDGGWKLYRTIANLDP
Ligand information
Ligand IDVDY
InChIInChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
InChIKeyJWUBBDSIWDLEOM-DTOXIADCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](CCC3=C)O)C
CACTVS 3.341C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
CACTVS 3.341C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C
ACDLabs 10.04OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)/C(=C)CC3
OpenEye OEToolkits 1.5.0CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
FormulaC27 H44 O2
Name3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL;
25-HYDROXYVITAMIN D3
ChEMBLCHEMBL1040
DrugBankDB00146
ZINCZINC000004474414
PDB chain5ien Chain B Residue 201 [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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PDB5ien Unintended specificity of an engineered ligand-binding protein facilitated by unpredicted plasticity of the protein fold.
Resolution2.089 Å
Binding residue
(original residue number in PDB)		F15 L58 M61 Y104 E106 L125
Binding residue
(residue number reindexed from 1)		F13 L56 M59 Y102 E104 L122
Annotation score4
External links