Structure of PDB 8q46 Chain P Binding Site BS01

Receptor Information
>8q46 Chain P (length=334) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHHAVIPHGKGGRSSVSGIVATVFGATGFLGRYVVNHLGRMGSQVIVPHR
CEPYDTMHLRPMGDLGQIIFMDWNGRDKDSIRRAVEHSSVVINLVGREWE
TQNFDFEDVFVKIPQAIAQVSKEAGVEKFIHISHLNADIKSSSKYLRSKA
VGEKEVRETFPEATIIKPAEIFGREDRFLNYFANIRWFGGVPLISLGKKT
VKQPVYIVDVTKGIINAIKDPDARGKTFAFVGPSRYLLFDLVQYVFAVAH
RPFLPYPLPHFAYRWIGRLFEISPFEPWTTRDKVERIHTTDKILPHLPGL
EDLGVEATPLELKAIEVLRRHRTDVQPAKTIPTS
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain8q46 Chain P Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8q46 Molecular mechanism of the ischemia-induced regulatory switch in mammalian complex I
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G25 T27 G28 F29 L30 R50 C51 L94 V95 G96 R97 F104 F110 I132 H134 Y145 K149 P168 A169 R177
Binding residue
(residue number reindexed from 1)		G25 T27 G28 F29 L30 R50 C51 L94 V95 G96 R97 F104 F110 I132 H134 Y145 K149 P168 A169 R177
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0044877 protein-containing complex binding
Biological Process
GO:0032981 mitochondrial respiratory chain complex I assembly
GO:1901006 ubiquinone-6 biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
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:8q46, PDBe:8q46, PDBj:8q46
PDBsum8q46
PubMed38870289
UniProtP34943|NDUA9_BOVIN NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 9, mitochondrial (Gene Name=NDUFA9)

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