Structure of PDB 8sza Chain B Binding Site BS01

Receptor Information
>8sza Chain B (length=101) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHYASKKSAAESMLDIALLMANASQLKAVVEQGPSFAFYVPLVVLISISL
VLQIGVGVLLIFLVKYDLNNPAKHAKLDFLNNLATGLVFIIVVVNIFITA
F
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain8sza 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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PDB8sza How NINJ1 mediates plasma membrane rupture and why NINJ2 cannot
Resolution2.75 Å
Binding residue
(original residue number in PDB)		L97 F100 Y104
Binding residue
(residue number reindexed from 1)		L59 F62 Y66
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001530 lipopolysaccharide binding
GO:0005515 protein binding
GO:0098631 cell adhesion mediator activity
GO:0140912 membrane destabilizing activity
Biological Process
GO:0001525 angiogenesis
GO:0002232 leukocyte chemotaxis involved in inflammatory response
GO:0006954 inflammatory response
GO:0007155 cell adhesion
GO:0007399 nervous system development
GO:0019835 cytolysis
GO:0031640 killing of cells of another organism
GO:0034113 heterotypic cell-cell adhesion
GO:0034145 positive regulation of toll-like receptor 4 signaling pathway
GO:0042246 tissue regeneration
GO:0042692 muscle cell differentiation
GO:0045766 positive regulation of angiogenesis
GO:0050729 positive regulation of inflammatory response
GO:0051260 protein homooligomerization
GO:0071474 cellular hyperosmotic response
GO:0097300 programmed necrotic cell death
GO:0097707 ferroptosis
GO:0141201 pyroptotic cell death
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0045202 synapse
GO:0097060 synaptic membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8sza, PDBe:8sza, PDBj:8sza
PDBsum8sza
PubMed
UniProtQ92982|NINJ1_HUMAN Ninjurin-1 (Gene Name=NINJ1)

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