Structure of PDB 3b78 Chain F Binding Site BS01

Receptor Information
>3b78 Chain F (length=207) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFLGDGGDVSFSTRGTQNWTVERLLQAHRQLEERGYVFVGYHGTFLEAAQ
SIVFGGVRARSQDLDAIWRGFYIAGDPALAYGYAQDQEPDARGRIRNGAL
LRVYVPRSSLPGFYRTSLTLAAPEAAGEVERLIGHPLPLRLDAITGPEEE
GGHLETILGWPLAERTVVIPSAIPTDPRNVGGDLDPSSIPDKEQAISALP
DYASQPG
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 chain3b78 Chain F Residue 702 [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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PDB3b78 The nature and character of the transition state for the ADP-ribosyltransferase reaction.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H440 G441 T442 A446 S449 I450 V455 R456 R458 Q460 Y470 I471 A478 Y481 E553
Binding residue
(residue number reindexed from 1)		H42 G43 T44 A48 S51 I52 V57 R58 R60 Q62 Y72 I73 A80 Y83 E155
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E553
Catalytic site (residue number reindexed from 1) E155
Enzyme Commision number 2.4.2.36: NAD(+)--diphthamide ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0047286 NAD+-diphthamide ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:3b78, PDBe:3b78, PDBj:3b78
PDBsum3b78
PubMed18583986
UniProtP11439|TOXA_PSEAE Exotoxin A (Gene Name=eta)

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