Structure of PDB 4nea Chain D Binding Site BS01

Receptor Information
>4nea Chain D (length=502) Species: 93062 (Staphylococcus aureus subsp. aureus COL) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQSNAMELLKHLSQRQYIDGEWVESANKNTRDIINPYNQEVIFTVSEGT
KEDAERAILAARRAFESGEWSQETAETRGKKVRAIADKIKEHREALARLE
TLDTGKTLEESYADMDDIHNVFMYFAGLADKDGGEMIDSPIPDTESKIVK
EPVGVVTQITPWNYPLLQASWKIAPALATGCSLVMKPSEITPLTTIRVFE
LMEEVGFPKGTINLILGAGSEVGDVMSGHKEVDLVSFTGGIETGKHIMKN
AANNVTNIALELGGKNPNIIFDDADFELAVDQALNGGYFHAGQVCSAGSR
ILVQNSIKDKFEQALIDRVKKIKLGNGFDADTEMGPVISTEHRNKIESYM
DVAKAEGATIAVGGKRPDRDDLKDGLFFEPTVITNCDTSMRIVQEEVFGP
VVTVEGFETEQEAIQLANDSIYGLAGAVFSKDIGKAQRVANKLKLGTVWI
NDFHPYFAQAPWGGYKQSGIGRELGKEGLEEYLVSKHILTNTNPQLVNWF
SK
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 chain4nea Chain D 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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PDB4nea Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I153 T154 P155 W156 K180 S182 E183 G213 G217 F231 G233 G234 T237 I241 C289 E390 F392
Binding residue
(residue number reindexed from 1)		I159 T160 P161 W162 K186 S188 E189 G219 G223 F237 G239 G240 T243 I247 C295 E396 F398
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N157 K180 E255 C289 E390 E467
Catalytic site (residue number reindexed from 1) N163 K186 E261 C295 E396 E473
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:4nea, PDBe:4nea, PDBj:4nea
PDBsum4nea
PubMed25945581
UniProtA0A0H2X0S3

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