Structure of PDB 6zr2 Chain O Binding Site BS01

Receptor Information
>6zr2 Chain O (length=320) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRYGLLAAILGDKTTKKLHEYSRVITVDGNICSGKNKLAKEIAQQLGMKH
YPEAGIQYSSTTTGDGRPLDIEFSGSCSLEKFYDDPKSNDGNSYRLQSWL
YASRLLQYADALEHLLSTGQGVVLERSIYSDFVFLEAMYNQGYIRKQCVD
HYNEIKRLTLPEYLPPHAVIYIDVPVPEVQSRIQKKGDPHEMKVTSAYLQ
DIENAYKKTFLPKMSEMCEVLVYDSWEAEDPTKVVEDIEYLKYNKGPWLK
QDDWTFHYLRMLVQDKTEVLNYTTIPVYLPEITIGAHQGSRIYNSFRELP
GRKYAPGYNAEVGDKWIWLK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6zr2 Chain O Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zr2 Structure of inhibitor-bound mammalian complex I.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		I31 C32 K35 N36 E53 L79 Y83 Q97 L100 R104 R126 F134 E191
Binding residue
(residue number reindexed from 1)		I31 C32 K35 N36 E53 L79 Y83 Q97 L100 R104 R126 F134 E191
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
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
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005759 mitochondrial matrix
GO:0043209 myelin sheath
GO:0045271 respiratory chain complex I

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6zr2, PDBe:6zr2, PDBj:6zr2
PDBsum6zr2
PubMed33067417
UniProtQ99LC3|NDUAA_MOUSE NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 10, mitochondrial (Gene Name=Ndufa10)

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