Structure of PDB 6gnk Chain C Binding Site BS01

Receptor Information
>6gnk Chain C (length=200) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GADKALADGLVKRFGADAEKYLGRQPGGIHSDAEVMALGLYTGIHYADLN
RALRQGQELDAGQKLIDQGMSAAFEKSGQAEQVVKTFRGTRGGDAFNAVE
EGKVGHDDGYLSTSLNPGVARSFGQGTISTVFGRSGIDVSGISNYKNAKA
ILYNKETDMRVLLSASDEQGVTRRVLEEAALGELSGHSQGLLDALDLASK
Ligand information
Ligand IDCNA
InChIInChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1
InChIKeyDGPLSUKWXXSBCU-VGXGLJSLSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)c1ccc[n+](c1)C2CC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
OpenEye OEToolkits 1.7.6c1cc(c[n+](c1)[C@@H]2C[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(=O)N
CACTVS 3.370NC(=O)c1ccc[n+](c1)[CH]2C[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 1.7.6c1cc(c[n+](c1)C2CC(C(C2O)O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O)N
CACTVS 3.370NC(=O)c1ccc[n+](c1)[C@@H]2C[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
FormulaC22 H30 N7 O13 P2
NameCARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL5220997
DrugBankDB02498
ZINCZINC000024666703
PDB chain6gnk 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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PDB6gnk 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		T273 Y277 R285 R319 G320 T321 R322 G324 A326 D338 S343 T344 S345 F354
Binding residue
(residue number reindexed from 1)		T42 Y46 R54 R88 G89 T90 R91 G93 A95 D107 S112 T113 S114 F123
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005576 extracellular region

View graph for
Cellular Component
External links
PDB RCSB:6gnk, PDBe:6gnk, PDBj:6gnk
PDBsum6gnk
PubMed30224724
UniProtQ93SQ1

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