Structure of PDB 5l78 Chain B Binding Site BS01

Receptor Information
>5l78 Chain B (length=435) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKVLVLGSGYISEPVLEYLSRDGNIEITVGSDMKNQIEQLGKKYNINPVS
MDICKQEEKLGFLVAKQDLVISLLPYVLHPLVAKACITNKVNMVTASYIT
PALKELEKSVEDAGITIIGELGLDPGLDHMLAMETIDKAKEVGATIESYI
SYCGGLPAPEHSNNPLRYKFSWSPVGVLMNVMQSATYLLDGKVVNVAGGI
SFLDAVTSMDFFPGLNLEGYPNRDSTKYAEIYGISSAHTLLRGTLRYKGY
MKALNGFVKLGLINREALPPLTWKQLLCDLVSPSSEHDVLKEAVLKKLGG
DNTQLEAAEWLGLLGDEQVPQAESILDALSKHLVMKLSYGPEEKDMIVMR
DSFGIRHPSGHLEHKTIDLVAYGDINGFSAMAKTVGLPTAMAAKMLLDGE
IGAKGLMGPFSKEIYGPILERIKAEGIIYTTQSTI
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain5l78 Chain B Residue 1001 [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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PDB5l78 Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in NAD+ bound form)
Resolution2.68 Å
Binding residue
(original residue number in PDB)		S488 G489 I491 S511 D512 L553 L554 P555 L558 A576 S577 L603 D604 P605 V874
Binding residue
(residue number reindexed from 1)		S8 G9 I11 S31 D32 L73 L74 P75 L78 A96 S97 L123 D124 P125 V385
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D604
Catalytic site (residue number reindexed from 1) D124
Enzyme Commision number 1.5.1.8: saccharopine dehydrogenase (NADP(+), L-lysine-forming).
1.5.1.9: saccharopine dehydrogenase (NAD(+), L-glutamate-forming).
External links
PDB RCSB:5l78, PDBe:5l78, PDBj:5l78
PDBsum5l78
PubMed
UniProtQ9UDR5|AASS_HUMAN Alpha-aminoadipic semialdehyde synthase, mitochondrial (Gene Name=AASS)

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