Structure of PDB 6kls Chain E Binding Site BS01

Receptor Information
>6kls Chain E (length=395) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVDWIDERAHVREIYRTQMVEYKVAKNLTFPYVFGILALVTFAIQIISGM
VLILYYKPSIADAFDSATYSIMGEIPFGWLFRHIHATGANFFMAIVYLHM
FTGIYYNAYKRPRELVWIVGWLIYFVLILTALSGYLLPWGQLSYWGFIVT
TEIPGSLADAPILKPIFKAIAETIVLWMKGGYVVTDVTLGRVFGSHVLIY
PLILLALVGIHLYLVRAAGISNPEGIEYDKKKNPDKFVPFHPYMTLKEGA
YVMWYLAVFFFFVFFHISHFLPPENFEPANPLKTPAHIAPEWYLLGYYEV
FRSIPSKFWGFVAFNALLLLLLLLPFLDFSPLKSARRRPLFFVMFVIFMI
SSMALTILGTMPPTPQNAKLGLIFAALVFAFFISLPIISFIEYGW
Ligand information
Ligand IDDLX
InChIInChI=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
InChIKeyHQTZEMLTZXAZEE-ZTUUOAHYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(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 2.0.7CC(C)CCCC(C)CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)C)C)C)C
CACTVS 3.385CC(C)CCC[CH](C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccccc2C1=O
OpenEye OEToolkits 2.0.7C[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
FormulaC45 H66 O2
Name2-[(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
ChEMBL
DrugBank
ZINC
PDB chain6kls Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kls A 3.3 angstrom -Resolution Structure of Hyperthermophilic Respiratory Complex III Reveals the Mechanism of Its Thermal Stability.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		L208 I209
Binding residue
(residue number reindexed from 1)		L202 I203
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R222 I226 K253 E254 E297
Catalytic site (residue number reindexed from 1) R216 I220 K247 E248 E291
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0022904 respiratory electron transport chain
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6kls, PDBe:6kls, PDBj:6kls
PDBsum6kls
PubMed31778296
UniProtO66459

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