Structure of PDB 4mpy Chain H Binding Site BS01

Receptor Information
>4mpy Chain H (length=500) Species: 93062 (Staphylococcus aureus subsp. aureus COL) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSNAMELLKHLSQRQYIDGEWVESANKNTRDIINPYNQEVIFTVSEGTKE
DAERAILAARRAFESGEWSQETAETRGKKVRAIADKIKEHREALARLETL
DTGKTLEESYADMDDIHNVFMYFAGLADKDGGEMIDSPIPDTESKIVKEP
VGVVTQITPWNYPLLQASWKIAPALATGCSLVMKPSEITPLTTIRVFELM
EEVGFPKGTINLILGAGSEVGDVMSGHKEVDLVSFTGGIETGKHIMKNAA
NNVTNIALELGGKNPNIIFDDADFELAVDQALNGGYFHAGQVCSAGSRIL
VQNSIKDKFEQALIDRVKKIKLGNGFDADTEMGPVISTEHRNKIESYMDV
AKAEGATIAVGGKRPDRDDLKDGLFFEPTVITNCDTSMRIVQEEVFGPVV
TVEGFETEQEAIQLANDSIYGLAGAVFSKDIGKAQRVANKLKLGTVWIND
FHPYFAQAPWGGYKQSGIGRELGKEGLEEYLVSKHILTNTNPQLVNWFSK
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 chain4mpy Chain H 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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PDB4mpy Structure-based mutational studies of substrate inhibition of betaine aldehyde dehydrogenase BetB from Staphylococcus aureus.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I153 T154 P155 W156 K180 E183 G213 G217 G233 G234 T237 I241 G257 C289 K339 E390 F392
Binding residue
(residue number reindexed from 1)		I157 T158 P159 W160 K184 E187 G217 G221 G237 G238 T241 I245 G261 C293 K343 E394 F396
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N157 K180 E255 C289 E390 E467
Catalytic site (residue number reindexed from 1) N161 K184 E259 C293 E394 E471
Enzyme Commision number 1.2.1.8: betaine-aldehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008802 betaine-aldehyde dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0006578 amino-acid betaine biosynthetic process
GO:0019285 glycine betaine biosynthetic process from choline

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4mpy, PDBe:4mpy, PDBj:4mpy
PDBsum4mpy
PubMed24747910
UniProtA0A0H2X0S3

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