Structure of PDB 4mp8 Chain A Binding Site BS01

Receptor Information
>4mp8 Chain A (length=334) Species: 196620 (Staphylococcus aureus subsp. aureus MW2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REMLYLNRSDIEQAGGNHSQVYVDALTEALTAHAHNDFVQPLKPYLRQDP
ENGHIADRIIAMPSHIGGEHAISGIKWIGSKHDNPSKRNMERASGVIILN
DPETNYPIAVMEASLISSMRTAAVSVIAAKHLAKKGFKDLTIIGCGLIGD
KQLQSMLEQFDHIERVFVYDQFSEACARFVDRWQQQRPEINFIATENAKE
AVSNGEVVITCTVTDQPYIEYDWLQKGAFISNISIMDVHKEVFIKADKVV
VDDWSQCNREKKTINQLVLEGKFSKEALHAELGQLVTGDIPGREDDDEII
LLNPMGMAIEDISSAYFIYQQAQQQNIGTTLNLY
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 chain4mp8 Chain A Residue 400 [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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PDB4mp8 Synthesis of L-2,3-diaminopropionic Acid, a siderophore and antibiotic precursor.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R94 T123 G148 L149 I150 D172 Q173 C213 T214 V215 I235
Binding residue
(residue number reindexed from 1)		R92 T121 G146 L147 I148 D170 Q171 C211 T212 V213 I233
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) I62 M238
Catalytic site (residue number reindexed from 1) I60 M236
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016639 oxidoreductase activity, acting on the CH-NH2 group of donors, NAD or NADP as acceptor
Biological Process
GO:0019290 siderophore biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4mp8, PDBe:4mp8, PDBj:4mp8
PDBsum4mp8
PubMed24485762
UniProtA0A0H3K9Y6

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