Structure of PDB 3b7n Chain A Binding Site BS01

Receptor Information
>3b7n Chain A (length=307) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SILDTYPQICSPNALPGTPGNLTKEQEEALLQFRSILLEKNYKERLDDST
LLRFLRARKFDINASVEMFVETERWREEYGANTIIEDYENNKEAEDKERI
KLAKMYPQYYHHVDKDGRPLYFEELGGINLKKMYKITTEKQMLRNLVKEY
ELFATYRVPACSRRAGYLIETSCTVLDLKGISLSNAYHVLSYIKDVADIS
QNYYPERMGKFYIIHSPFGFSTMFKMVKPFLDPVTVSKIFILGSSYKKEL
LKQIPIENLPVKYGGTSVLHNPNDKFYYSDIGPWRDPRYIGPEGEIPNIF
GKFTVTS
Ligand information
Ligand IDB7N
InChIInChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1
InChIKeyYOBFISPJJWPPTK-BAAZTTAESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
FormulaC45 H85 O13 P
Name(1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
ChEMBL
DrugBank
ZINCZINC000150349236
PDB chain3b7n Chain A Residue 314 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b7n Functional anatomy of phospholipid binding and regulation of phosphoinositide homeostasis by proteins of the sec14 superfamily
Resolution1.86 Å
Binding residue
(original residue number in PDB)		A60 R61 Y109 E126 L128 I131 M145 Y153 A189 Y195 S203 Q204 P208 E209 R210 M211 F223 D235 V237 T238 K241
Binding residue
(residue number reindexed from 1)		A57 R58 Y106 E123 L125 I128 M142 Y150 A186 Y192 S200 Q201 P205 E206 R207 M208 F220 D232 V234 T235 K238
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0031210 phosphatidylcholine binding
GO:0035091 phosphatidylinositol binding
Biological Process
GO:0008150 biological_process
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:3b7n, PDBe:3b7n, PDBj:3b7n
PDBsum3b7n
PubMed18243114
UniProtP33324|YKJ1_YEAST CRAL-TRIO domain-containing protein YKL091C (Gene Name=YKL091C)

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