Structure of PDB 8uzj Chain C Binding Site BS02

Receptor Information

>8uzj Chain C (length=394) Species: 562,9606

EFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLT
TNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERFD
ATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWSY
GGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFYECCKEPYPDVTFT
VTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLT
VFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPD
GGKMPKWTRVILLNWCAWFLRMKPDLAKILEEVRYIANRFRCQDESEAVC
SEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDF

Ligand information

• Ligand ID: IVM
• InChI: InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
• InChIKey: AZSNMRSAGSSBNP-XPNPUAGNSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C
  CACTVS 3.370: CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2
  OpenEye OEToolkits 1.7.6: CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
  CACTVS 3.370: CC[CH](C)[CH]1O[C]2(CC[CH]1C)C[CH]3C[CH](CC=C(C)[CH](O[CH]4C[CH](OC)[CH](O[CH]5C[CH](OC)[CH](O)[CH](C)O5)[CH](C)O4)[CH](C)C=CC=C6CO[CH]7[CH](O)C(=C[CH](C(=O)O3)[C]67O)C)O2
  ACDLabs 12.01: O=C5OC2CC(OC1(OC(C(C)CC)C(C)CC1)C2)CC=C(C)C(OC4OC(C)C(OC3OC(C)C(O)C(OC)C3)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC5C67O)C)C
• Formula: C48 H74 O14
• Name: (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside;
  22,23-DIHYDROAVERMECTIN B1A;
  IVERMECTIN
• ChEMBL: CHEMBL263291
• ZINC: ZINC000252286706
• PDB chain: 8uzj Chain C Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8uzj Structural mechanisms of alpha7 nicotinic receptor allosteric modulation and activation
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): L208 L212 I216 P217 L220 F478
• Binding residue (residue number reindexed from 1): L208 L212 I216 P217 L220 F394
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004888 transmembrane signaling receptor activity
• GO:0005216 monoatomic ion channel activity
• GO:0005230 extracellular ligand-gated monoatomic ion channel activity
• GO:0005506 iron ion binding
• GO:0009055 electron transfer activity
• GO:0020037 heme binding
• GO:0022848 acetylcholine-gated monoatomic cation-selective channel activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006811 monoatomic ion transport
• GO:0022900 electron transport chain
• GO:0034220 monoatomic ion transmembrane transport

Cellular Component

• GO:0016020 membrane
• GO:0042597 periplasmic space
• GO:0045211 postsynaptic membrane

External links

• PDB: RCSB:8uzj, PDBe:8uzj, PDBj:8uzj
• PDBsum: 8uzj
• PubMed: 38382524
• UniProt: P0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
  P36544|ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 (Gene Name=CHRNA7)