Structure of PDB 4qn2 Chain C Binding Site BS01

Receptor Information
>4qn2 Chain C (length=496) Species: 93062 (Staphylococcus aureus subsp. aureus COL) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELLKHLSQRQYIDGEWVESANKNTRDIINPYNQEVIFTVSEGTKEDAER
AILAARRAFESGEWSQETAETRGKKVRAIADKIKEHREALARLETLDTGK
TLEESYADMDDIHNVFMYFAGLADKDGGEMIDSPIPDTESKIVKEPVGVV
TQITPWNYPLLQASWKIAPALATGCSLVMKPSEITPLTTIRVFELMEEVG
FPKGTINLILGAGSEVGDVMSGHKEVDLVSFTGSIETGKHIMKNAANNVT
NIALELGGKNPNIIFDDADFELAVDQALNGGYFHAGQVCSAGSRILVQNS
IKDKFEQALIDRVKKIKLGNGFDADTEMGPVISTEHRNKIESYMDVAKAE
GATIAVGGKRPDRDDLKDGLFFEPTVITNCDTSMRIVQEEVFGPVVTVEG
FETEQEAIQLANDSIYGLAGAVFSKDIGKAQRVANKLKLGTVWINDFHPY
FAQAPWGGYKQSGIGRELGKEGLEEYLVSKHILTNTNPQLVNWFSK
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 chain4qn2 Chain C 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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PDB4qn2 Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I153 T154 P155 W156 N157 Q162 K180 E183 G213 G217 F231 T232 G233 S234 T237 I241 E255 L256 C289 E390 F392 W456
Binding residue
(residue number reindexed from 1)		I153 T154 P155 W156 N157 Q162 K180 E183 G213 G217 F231 T232 G233 S234 T237 I241 E255 L256 C289 E390 F392 W456
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N157 K180 E255 C289 E390 E467
Catalytic site (residue number reindexed from 1) N157 K180 E255 C289 E390 E467
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:4qn2, PDBe:4qn2, PDBj:4qn2
PDBsum4qn2
PubMed25945581
UniProtA0A0H2X0S3

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