Structure of PDB 2aib Chain B Binding Site BS01

Receptor Information
>2aib Chain B (length=98) Species: 4785 (Phytophthora cinnamomi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TACTATQQTAAYKTLVSILSESSFSQCSKDSGYSMLTATALPTNAQYKLM
CASTACNTMIKKIVALNPPDCDLTVPTSGLVLDVYTYANGFSSKCASL
Ligand information
Ligand IDERG
InChIInChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
InChIKeyDNVPQKQSNYMLRS-APGDWVJJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
CACTVS 3.341CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C3=CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
ACDLabs 10.04OC4CCC3(C(=CC=C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C4)C
FormulaC28 H44 O
NameERGOSTEROL
ChEMBLCHEMBL1232562
DrugBankDB04038
ZINCZINC000004084618
PDB chain2aib Chain B Residue 476 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2aib Crystal structures of the free and sterol-bound forms of beta-cinnamomin
Resolution1.1 Å
Binding residue
(original residue number in PDB)		L15 Y33 M35 Y47 V75 T77 Y87
Binding residue
(residue number reindexed from 1)		L15 Y33 M35 Y47 V75 T77 Y87
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005496 steroid binding
Biological Process
GO:0001907 symbiont-mediated killing of host cell
GO:0006869 lipid transport
GO:0034053 symbiont-mediated perturbation of host defense-related programmed cell death
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2aib, PDBe:2aib, PDBj:2aib
PDBsum2aib
PubMed16249127
UniProtP15569|ELIB_PHYCI Beta-elicitin cinnamomin

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