Structure of PDB 8rwk Chain D Binding Site BS01

Receptor Information
>8rwk Chain D (length=495) Species: 580239 (Saccharomyces cerevisiae SK1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHLPMTVPIKLPNGLEYEQPTGLFINNKFVPSKQNKTFEVINPSTEEEIC
HIYEGREDDVEEAVQAADRAFSNGSWNGIDPIDRGKALYRLAELIEQDKD
VIASIETLDNGKAISSSRGDVDLVINYLKSSAGFADKIDGRMIDTGRTHF
SYTKRQPLGVCGQIIPWNFPLLMWAWKIAPALVTGNTVVLKTAESTPLSA
LYVSKYIPQAGIPPGVINIVSGFGKIVGEAITNHPKIKKVAFTGSTATGR
HIYQSAAAGLKKVTLELGGKSPNIVFADAELKKAVQNIILGIYYNSGEVC
CAGSRVYVEESIYDKFIEEFKAASESIKVGDPFDESTFQGAQTSQMQLNK
ILKYVDIGKNEGATLITGGERLGSKGYFIKPTVFGDVKEDMRIVKEEIFG
PVVTVTKFKSADEVINMANDSEYGLAAGIHTSNINTALKVADRVNAGTVW
INTYNDFHHAVPFGGFNASGLGREMSVDALQNYLQVKAVRAKLDE
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8rwk Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8rwk FilamentID reveals the composition and function of metabolic enzyme polymers during gametogenesis.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		N192 E218 G248 G252 F266 S269 T272 C324 E421
Binding residue
(residue number reindexed from 1)		N168 E194 G224 G228 F242 S245 T248 C300 E397
Annotation score4
Gene Ontology
Molecular Function
GO:0004029 aldehyde dehydrogenase (NAD+) activity
GO:0004030 aldehyde dehydrogenase [NAD(P)+] activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006067 ethanol metabolic process
GO:0006090 pyruvate metabolic process
GO:0006740 NADPH regeneration
GO:0019413 acetate biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0042645 mitochondrial nucleoid

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8rwk, PDBe:8rwk, PDBj:8rwk
PDBsum8rwk
PubMed38906101
UniProtP46367|ALDH4_YEAST Potassium-activated aldehyde dehydrogenase, mitochondrial (Gene Name=ALD4)

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