Structure of PDB 6jy4 Chain A Binding Site BS09

Receptor Information

>6jy4 Chain A (length=514) Species: 9913 (Bos taurus)

MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGD
DQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNM
SFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSL
HLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLP
VLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPG
FGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVD
TRAYFTSATMIIAIPTGVKVFSWLATLHGGNIKWSPAMMWALGFIFLFTV
GGLTGIVLANSSLDIVLHDTYYVVAHFHYVLSMGAVFAIMGGFVHWFPLF
SGYTLNDTWAKIHFAIMFVGVNMTFFPQHFLGLSGMPRRYSDYPDAYTMW
NTISSMGSFISLTAVMLMVFIIWEAFASKREVLTVDLTTTNLEWLNGCPP
PYHTFEEPTYVNLK

Ligand information

• Ligand ID: CDL
• InChI: InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/t76-,77-/m1/s1
• InChIKey: XVTUQDWPJJBEHJ-KZCWQMDCSA-L
• SMILES:
  CACTVS 3.385: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@@H](O)CO[P]([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
  CACTVS 3.385: CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](O)CO[P]([O-])(=O)OC[CH](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• Formula: C81 H156 O17 P2
• Name: CARDIOLIPIN;
  DIPHOSPHATIDYL GLYCEROL;
  BIS-(1,2-DIACYL-SN-GLYCERO-3-PHOSPHO)-1',3'-SN-GLYCEROL
• PDB chain: 6jy4 Chain L Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6jy4 Monomeric structure of an active form of bovine cytochromecoxidase.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): F2 I3 L21 W25 F400
• Binding residue (residue number reindexed from 1): F2 I3 L21 W25 F400
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y19 V29 L33 I37 V58 H61 N80 D91 N98 S101 L105 W126 S156 S157 G160 T167 H240 E242 Y244 S255 G272 H290 H291 T316 K319 H376 F377 H378 R438 R439
• Catalytic site (residue number reindexed from 1): Y19 V29 L33 I37 V58 H61 N80 D91 N98 S101 L105 W126 S156 S157 G160 T167 H240 E242 Y244 S255 G272 H290 H291 T316 K319 H376 F377 H378 R438 R439
• Enzyme Commision number: 7.1.1.9: cytochrome-c oxidase.

Gene Ontology

Molecular Function

• GO:0004129 cytochrome-c oxidase activity
• GO:0020037 heme binding
• GO:0046872 metal ion binding

Biological Process

• GO:0006119 oxidative phosphorylation
• GO:0006123 mitochondrial electron transport, cytochrome c to oxygen
• GO:0009060 aerobic respiration
• GO:0015990 electron transport coupled proton transport

Cellular Component

• GO:0005739 mitochondrion
• GO:0005743 mitochondrial inner membrane
• GO:0016020 membrane
• GO:0045277 respiratory chain complex IV

External links

• PDB: RCSB:6jy4, PDBe:6jy4, PDBj:6jy4
• PDBsum: 6jy4
• PubMed: 31533957
• UniProt: P00396|COX1_BOVIN Cytochrome c oxidase subunit 1 (Gene Name=MT-CO1)