Structure of PDB 8uep Chain 1P Binding Site BS01

Receptor Information
>8uep Chain 1P (length=342) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHHALIPHGKGGRSSVSGIVATVFGATGFLGRYVVNHLGRMGSQVIVPYR
CEPYDTMHLRPMGDLGQIIFMEWNGKDKDSIRKVVEHSNVVINLVGREWE
TKNFDFEDVFVKIPHAIAQVSKEAGVEKLIHISHLNADIKSPSRYLRSKA
VGEKEVRAAFPEATIIKPSDIFGREDRFLNYFASMRWFGGVPLISLGKET
VKQPVYIVDVSKGIINAIKDPDAKGKTFAFVGPNRYLLFDLVQYIFAVAY
RPFLPYPLPHFAYRWVGRLFEVSPFEPWTTRDKVERVHMSDMTLPHLPGL
EDLGIQATPLELKAIEVLRRHRTYRWLTSEMEDVKPAKTVNI
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 chain8uep Chain 1P 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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PDB8uep High-resolution in situ structures of mammalian respiratory supercomplexes.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		G25 T27 G28 F29 L30 R50 L94 V95 G96 R97 F104 I113 I132 S133 Y145 K149 P168 I171
Binding residue
(residue number reindexed from 1)		G25 T27 G28 F29 L30 R50 L94 V95 G96 R97 F104 I113 I132 S133 Y145 K149 P168 I171
Annotation score4
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:8uep, PDBe:8uep, PDBj:8uep
PDBsum8uep
PubMed38811722
UniProtA0A4X1ULW2

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