Structure of PDB 6kls Chain F Binding Site BS01

Receptor Information

>6kls Chain F (length=236) Species: 224324 (Aquifex aeolicus VF5)

TWGLIKTIFFAGSTLVFFFLLWFYNPFKHVEHYEVDEEVKAIIDNPWKKT
ESGKTIAEEGRELFIASCSSCHSLRYDGIYIMSVAANPKWKNIEKTSGRP
VYRFGTLYKDRFFVPKDVYEAFAHDDIQGLKASLGQVPPDLSSMYLARGE
GYLYQFILNPQKVLPGTTMPQLFNPQFDPQAKEKVAKIVAYMKSVNTPPP
KESAKRTVMGVIVIAYFIVMGLLLWKYRENLLKRLG

Ligand information

• Ligand ID: DLX
• InChI: InChI=1S/C45H66O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,21,23,25,27,29-31,33-35H,11-20,22,24,26,28,32H2,1-8H3/b36-21-,37-23-,38-25-,39-27+,40-31+/t35-/m1/s1
• InChIKey: HQTZEMLTZXAZEE-ZTUUOAHYSA-N
• SMILES:
  CACTVS 3.385: CC(C)CCC[C@@H](C)CCCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)c2ccccc2C1=O
  OpenEye OEToolkits 2.0.7: CC(C)CCCC(C)CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)C)C)C)C
  CACTVS 3.385: CC(C)CCC[CH](C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccccc2C1=O
  OpenEye OEToolkits 2.0.7: C[C@H](CCCC(C)C)CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C/CC/C(=C/CC1=CC(=O)c2ccccc2C1=O)/C)/C)/C)/C)/C
• Formula: C45 H66 O2
• Name: 2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
• PDB chain: 6kls Chain F Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6kls A 3.3 angstrom -Resolution Structure of Hyperthermophilic Respiratory Complex III Reveals the Mechanism of Its Thermal Stability.
• Resolution: 3.3 Å
• Binding residue (original residue number in PDB): E204 K207 M211
• Binding residue (residue number reindexed from 1): E202 K205 M209
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0009055 electron transfer activity
• GO:0020037 heme binding
• GO:0046872 metal ion binding

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:6kls, PDBe:6kls, PDBj:6kls
• PDBsum: 6kls
• PubMed: 31778296
• UniProt: O66458