Structure of PDB 8smr Chain Z Binding Site BS02

Receptor Information
>8smr Chain Z (length=194) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDGVNAGRRRFLVAATSVVGAAGAVGAAVPFVGSWFPSAKAKAAGAPVQV
NVGKIDPGQQIIAEWRGKPVFIVHRTKEMLDALPSLEGQLADPDSKASEQ
PEYVDPKLRSIKPELAVIVGICTHLGCSPTFRPEVAPADLGPDWKGGYFC
PCHGSHYDLAGRVYKGQPAPLNLPIPPYTFDADDVITIGVDQEK
Ligand information
Ligand IDI7Y
InChIInChI=1S/C45H74O15/c1-23-8-14-45(56-20-23)24(2)34-31(60-45)17-30-28-7-6-26-16-27(9-12-43(26,3)29(28)10-13-44(30,34)4)54-15-11-25(21-53-5)22-55-41-39(52)37(50)40(33(19-47)58-41)59-42-38(51)36(49)35(48)32(18-46)57-42/h6,23-25,27-42,46-52H,7-22H2,1-5H3/t23-,24+,25-,27+,28-,29+,30+,31+,32-,33-,34+,35-,36+,37-,38-,39-,40-,41-,42-,43+,44+,45-/m1/s1
InChIKeyMUCLRRLHERFRKG-ZHIGRBBGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(COC)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1
CACTVS 3.385COC[C@@H](CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]45)[C@@H]3CC=C2C1)CO[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCC[C@H](COC)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1
CACTVS 3.385COC[CH](CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](C[CH]5O[C]6(CC[CH](C)CO6)[CH](C)[CH]45)[CH]3CC=C2C1)CO[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O
ACDLabs 12.01OC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(OC1CO)OCC(COC)CCOC1CC2=CCC3C(CCC4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C2(C)CC1
FormulaC45 H74 O15
Name(2R)-2-(methoxymethyl)-4-{[(25R)-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain8smr Chain Z Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8smr Structure of the bc 1 - cbb 3 respiratory supercomplex from Pseudomonas aeruginosa.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q91 H158 Y166 K167 G168
Binding residue
(residue number reindexed from 1)		Q89 H156 Y164 K165 G166
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.8: quinol--cytochrome-c reductase.
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8smr, PDBe:8smr, PDBj:8smr
PDBsum8smr
PubMed37751552
UniProtQ9HVY4

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