Structure of PDB 6rfq Chain 2 Binding Site BS01

Receptor Information
>6rfq Chain 2 (length=469) Species: 4952 (Yarrowia lipolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLILAIISLITFVSMSKLSDNRAIIRLINIYLILVLVLDSFLYLLFLNNQ
TYTVMGELLIFNSFTFYIDMLIYFIMIVISSLYGYNLYNNNLYKTLFEPK
KELIILFLINILGALLIVHSNDFITLFVAIELQSYSIYLITAIYNSSYKA
SKASMLYFFMGGILSILIAYSINTYYSVLNSYTLHSLDSLIINTLDLNLI
LIALSLGLLFKIGIAPLHKWLISIYENTPILITIYISLIPKISILSYLVL
SNISINSLVISILAILTLLVGSVGGLLQIKIKRLLAFSGLTNAGYMMLLL
LLNNNEFSYLYYITQYSISHLAIFMIIIFSIYYINYINNQYNPIIYVNQL
KGLIHDNAYLVLSMAIVVFSFIGIPPLLGFFGKLNILMSILNNGYYFISI
VLIVASLISALYYLYLLNVSIQDKNNILINSNETVSSVLSYILSSLIILI
TFGFIYNSLIIDIFNVYFN
Ligand information
Ligand IDT7X
InChIInChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11+,19-17+,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1
InChIKeyKRTOMQDUKGRFDJ-TWUHCGEESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C/C=C\C/C=C/C/C=C/CCCCC
OpenEye OEToolkits 2.0.4CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
OpenEye OEToolkits 2.0.4CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C/C/C=C/CCCCC
ACDLabs 12.01C1(C(C(C(C(C1O)O)O)O)O)OP(OCC(OC(CCCC=[C@H]CC=[C@H]C[C@H]=CC\C=C\CCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
FormulaC47 H83 O13 P
NamePhosphatidylinositol
ChEMBL
DrugBank
ZINCZINC000584905691
PDB chain6rfq Chain 2 Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6rfq High-resolution cryo-EM structures of respiratory complex I: Mechanism, assembly, and disease.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		F74 Y85 S437 V438 Y441 S445
Binding residue
(residue number reindexed from 1)		F74 Y85 S437 V438 Y441 S445
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.2: NADH:ubiquinone reductase (H(+)-translocating).
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
Biological Process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6rfq, PDBe:6rfq, PDBj:6rfq
PDBsum6rfq
PubMed31844670
UniProtQ9B6C8|NU2M_YARLI NADH-ubiquinone oxidoreductase chain 2 (Gene Name=ND2)

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