Structure of PDB 6zth Chain B Binding Site BS02

Receptor Information
>6zth Chain B (length=470) Species: 446 (Legionella pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMIVIFVHGWSVTHTNTYGELPQWLENQSKQGKLDIQVGNIYLGRYISFD
DTVTVDDIARAFDQAVRDEIADKLRDGQRFACITHSTGGPIVRKWMDLYF
KNNLAKCPLSHLIMLAPANHGSALAQLGKSRLGRIKSFFEGIEPGKCVLD
WLELGSDMSWQLNESWLDYDCTANGVYSFVLTGQKIDRQFYDAVNSYTGE
SGSNGVVRVAATNMNYSLLKLHQEGDNGESLVVAKMTRTQPMAFGVLPGL
SHSGKNIGIIRSITMANAATHPTAIWILRCLQVKSRDSYNKLVKELDNIT
KETQKNEHKEFVKTLVFTREYITNRYSMIIFRLIDDRGNHLIDYDLYLTA
GPQYSEQALPAGFFVDRQRNLNNRGKLTYFLDYDIMEGGINTPKMQGNLG
FRVKAYPESSDQALAYYRLLDFHSSKILHPNETVMVEIMLQRRVDRTVFR
ISNNLTPAKISGKPTGKKID
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 chain6zth Chain B Residue 602 [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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PDB6zth NAD(H)-mediated tetramerization controls the activity of Legionella pneumophila phospholipase PlaB.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y346 L347 E355 Q356 L358 A360 F363 R366
Binding residue
(residue number reindexed from 1)		Y347 L348 E356 Q357 L359 A361 F364 R367
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:6zth, PDBe:6zth, PDBj:6zth
PDBsum6zth
PubMed34074754
UniProtA0A378K488

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