Structure of PDB 6zti Chain B Binding Site BS03

Receptor Information
>6zti Chain B (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 503 [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)		L347 E355 Q356 L358 A360 F362 F363 R366 Y378
Binding residue
(residue number reindexed from 1)		L339 E347 Q348 L350 A352 F354 F355 R358 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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