Structure of PDB 6zti Chain D Binding Site BS01

Receptor Information
>6zti Chain D (length=466) Species: 446 (Legionella pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMIVIFVHGWSVTHTNTYGELPQWLENQSKQGKLDIQVGNIYLGRYISFD
DTVTVDDIARAFDQAVRDEIADKLRDGQRFACITHSTGGPIVRKWMDLYF
KNNLAKCPLSHLIMLAPANHGSALAQLGKSRLGEPGKCVLDWLELGSDMS
WQLNESWLDYDCTANGVYSFVLTGQKIDRQFYDAVNSYTGESGSNGVVRV
AATNMNYSLLKLHQEGDNGESLVVAKMTRTQPMAFGVLPGLSHSGKNIGI
IRSITMANAATHPTAIWILRCLQVKSRDSYNKLVKELDNITKETQKNEHK
EFVKTLVFTREYITNRYSMIIFRLIDDRGNHLIDYDLYLTAGPQYSEQAL
PAGFFVDRQRNLNNRGKLTYFLDYDIMEGGINTPKMQGNLGFRVKAYPES
SDQALAYYRLLDFHSSLADIHKILHPNETVMVEIMLQRRVDRTVFRISNN
LTPAKISGKPTGKKID
Ligand information
Ligand IDSND
InChIInChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyUQYPZLRUJKCREN-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=S)N
OpenEye OEToolkits 1.7.5c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=S)N
CACTVS 3.385NC(=S)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
CACTVS 3.385NC(=S)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
FormulaC21 H27 N7 O13 P2 S
NameTHIONICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
DrugBankDB03893
ZINC
PDB chain6zti Chain B 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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PDB6zti NAD(H)-mediated tetramerization controls the activity of Legionella pneumophila phospholipase PlaB.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		Y343 L345 R366 R368 L376 Y378
Binding residue
(residue number reindexed from 1)		Y335 L337 R358 R360 L368 Y370
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:6zti, PDBe:6zti, PDBj:6zti
PDBsum6zti
PubMed34074754
UniProtA0A378K488

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