Structure of PDB 6zr2 Chain n Binding Site BS01

Receptor Information
>6zr2 Chain n (length=177) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFCAPPAYLTHQQKVLRLYKRALRHLESWCIHRDKYRYFACLMRARFEEH
KNEKDMMRATQLLREAEEEFWQNQHPQPYIFPDSPGGTSFERYECYKVPE
WCLDYWHPSEKAMYPDYFSKREQWKKLRMESWDREVKQLQEETSPDGIMT
EALPPARREGDLPPLWWHIVTRPRERP
Ligand information
Ligand IDEHZ
InChIInChI=1S/C25H49N2O9PS/c1-4-5-6-7-8-9-10-11-12-13-20(28)18-22(30)38-17-16-26-21(29)14-15-27-24(32)23(31)25(2,3)19-36-37(33,34)35/h20,23,28,31H,4-19H2,1-3H3,(H,26,29)(H,27,32)(H2,33,34,35)/t20-,23-/m0/s1
InChIKeyJYSKQPQRUCZFIQ-REWPJTCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O
CACTVS 3.385CCCCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)O
FormulaC25 H49 N2 O9 P S
Name~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanyltetradecanethioate
ChEMBL
DrugBank
ZINC
PDB chain6zr2 Chain U Residue 201 [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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PDB6zr2 Structure of inhibitor-bound mammalian complex I.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Q12 M43 R46 F47 H50 K51 A66 F70
Binding residue
(residue number reindexed from 1)		Q12 M43 R46 F47 H50 K51 A66 F70
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:0009060 aerobic respiration
GO:0032981 mitochondrial respiratory chain complex I assembly
GO:0042776 proton motive force-driven mitochondrial ATP synthesis
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0045271 respiratory chain complex I

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6zr2, PDBe:6zr2, PDBj:6zr2
PDBsum6zr2
PubMed33067417
UniProtQ9CQJ8|NDUB9_MOUSE NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 9 (Gene Name=Ndufb9)

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