Structure of PDB 8hr6 Chain B Binding Site BS01

Receptor Information
>8hr6 Chain B (length=356) Species: 1428 (Bacillus thuringiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGTRMWTYDS
EEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALG
RYIQGLNGRYITAEDVGTTVDDMDIIHEETDFVTGISPPSPVTAYGVYRG
MKAAAKEAVGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKE
AVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIA
GSANNQLKENRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERAL
KRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNG
HDIISR
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 chain8hr6 Chain B Residue 401 [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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PDB8hr6 A Tri-Enzyme Cascade for Efficient Production of L-2-Aminobutyrate from L-Threonine.
Resolution3.52 Å
Binding residue
(original residue number in PDB)		T152 G184 N185 V186 D205 I206 A240 L241 S261 N263 N289
Binding residue
(residue number reindexed from 1)		T143 G175 N176 V177 D196 I197 A231 L232 S252 N254 N280
Annotation score4
Enzymatic activity
Enzyme Commision number 1.4.1.9: leucine dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016639 oxidoreductase activity, acting on the CH-NH2 group of donors, NAD or NADP as acceptor
Biological Process
GO:0006520 amino acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8hr6, PDBe:8hr6, PDBj:8hr6
PDBsum8hr6
PubMed36946691
UniProtA0A9X5N1L9

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