Structure of PDB 1j7e Chain A Binding Site BS01

Receptor Information
>1j7e Chain A (length=435) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEKNKVCKEFSHLGKEDFTSLSLVLYSRKFPSGTFEQVSQLVKEVVSLTE
ACCDTRTSALSAKSCSPFPVHPGTAECCTKRKLCMAALKHQPQEFPTYVE
PTNDEICEAFRKDPKEYANQFMWEYSTNYGQAPLSLLVSYTKSYLSMVGS
CCTSASPTVCFLKERLQLKHLSLLTTLSNRVCSQYAAYGEKKSRLSNLIK
LAQKVPTADLEDVLPLAEDITNILSKCCESASEDCMAKELPEHTVKLCDN
LSTKNSKFEDCCQEKTAMDVFVCTYFMPAAQLPELPDVELPTNKDVCDPG
NTKVMDKYTFELSRRTHLPEVFLSKVLEPTLKSLGECCDVEDSTTCFNAK
GPLLKKELSSFIDKGQELCADYSENTFTEYKKKLAERLKAKLPDATPTEL
AKLVNKRSDFASNCCSINSPPLYCDSEIDAELKNI
Ligand information
Ligand IDJY
InChIInChI=1S/C28H38O2/c1-19-9-12-25(30)18-23(19)11-10-22-7-5-15-28(3)26(13-14-27(22)28)20(2)16-21-6-4-8-24(29)17-21/h4,6,8,10-11,17,20,25-27,29-30H,1,5,7,9,12-16,18H2,2-3H3/b22-10+,23-11-/t20-,25+,26-,27+,28-/m1/s1
InChIKeyFUULLJKQLABNSA-YPMWTJJSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(Cc1cccc(c1)O)C2CCC3C2(CCCC3=CC=C4CC(CCC4=C)O)C
ACDLabs 10.04OC4CC(=C/C=C2\CCCC3(C)C(C(C)Cc1cccc(O)c1)CCC23)/C(=C)CC4
CACTVS 3.341C[C@H](Cc1cccc(O)c1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)CCC4=C
CACTVS 3.341C[CH](Cc1cccc(O)c1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)CCC4=C
OpenEye OEToolkits 1.5.0C[C@H](Cc1cccc(c1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](CCC4=C)O)C
FormulaC28 H38 O2
Name3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHYLIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL;
22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3
ChEMBL
DrugBank
ZINCZINC000033821377
PDB chain1j7e 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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PDB1j7e A structural basis for the unique binding features of the human vitamin D-binding protein.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		V12 L31 Y32 K35 L75 S79 M107
Binding residue
(residue number reindexed from 1)		V6 L25 Y26 K29 L60 S64 M85
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003779 actin binding
GO:0005499 vitamin D binding
GO:0090482 vitamin transmembrane transporter activity
GO:1902118 calcidiol binding
Biological Process
GO:0035461 vitamin transmembrane transport
GO:0042359 vitamin D metabolic process
GO:0051180 vitamin transport
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0043202 lysosomal lumen
GO:0070062 extracellular exosome
GO:0072562 blood microparticle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1j7e, PDBe:1j7e, PDBj:1j7e
PDBsum1j7e
PubMed11799400
UniProtP02774|VTDB_HUMAN Vitamin D-binding protein (Gene Name=GC)

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