Structure of PDB 8smr Chain I Binding Site BS04

Receptor Information
>8smr Chain I (length=403) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNKFMAWVDARFPATKMWEDHLSKYYAPKNFNFWYFFGSLALLVLVNQIL
TGIWLTMSFTPSAEEAFASVEYIMRDVDYGWIIRYMHSTGASAFFIVVYL
HMFRGLLYGSYQKPRELVWIFGMLIYLALMAEAFMGYLLPWGQMSYWGAQ
VIISLFGAIPVVGEDLAQWIRGDFLISGITLNRFFALHVIALPIVLLGLV
VLHILALHEVGSNNPDGVDIKKKKDENGVPLDGIAFHPYYTVKDIVGVVV
FLFIFCTVIFFFPEMGGYFLEKPNFEMANQFKTPEHIAPVWYFTPFYAIL
RAVPDKLMGVVAMGAAIAVLFVLPWLDRSPVRSIRYKGWLSKLWLVIFAV
SFVILGYYGAQAPSPLGTTLSRVCTVLYFAFFILMPFYTRMEKTKPVPER
VTG
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 I Residue 504 [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)		A302 P304 M308 V311 A312 A315 R372 F379
Binding residue
(residue number reindexed from 1)		A302 P304 M308 V311 A312 A315 R372 F379
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0045275 respiratory chain complex III

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8smr, PDBe:8smr, PDBj:8smr
PDBsum8smr
PubMed37751552
UniProtQ9HVY5

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