Structure of PDB 8q0q Chain P Binding Site BS01

Receptor Information
>8q0q Chain P (length=320) 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
RPFLPYFEISPFEPWTTRDKVERIHTTDKILPHLPGLEDLGVEATPLELK
AIEVLRRHRTYDVQPAKTIP
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 chain8q0q 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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PDB8q0q Molecular mechanism of the ischemia-induced regulatory switch in mammalian complex I
Resolution3.6 Å
Binding residue
(original residue number in PDB)		G25 T27 G28 F29 L30 R50 L94 V95 G96 R97 F104 I132 Y145 K149 A169
Binding residue
(residue number reindexed from 1)		G25 T27 G28 F29 L30 R50 L94 V95 G96 R97 F104 I132 Y145 K149 A169
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:8q0q, PDBe:8q0q, PDBj:8q0q
PDBsum8q0q
PubMed38870289
UniProtP34943|NDUA9_BOVIN NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 9, mitochondrial (Gene Name=NDUFA9)

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