Structure of PDB 1xk9 Chain A Binding Site BS01

Receptor Information
>1xk9 Chain A (length=204) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFLGDGGDVSFSTRGTQNWTVERLLQAHRQLEERGYVFVGYHGTFLEAAQ
SIVFGGVRARSQDLDAIWRGFYIAGDPALAYGYAQDQEPDARGRIRNGAL
LRVYVPRSSLPGFYRTSLTLAAPEAAGEVERLIGHPLPLRLDAITGPEEE
GGRLETILGWPLAERTVVIPSAIPTDPRNVGGDLDPSSIPDKEQAISALP
DYAS
Ligand information
Ligand IDP34
InChIInChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyUYJZZVDLGDDTCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CC(=O)Nc1ccc2c(c1)-c3ccccc3C(=O)N2
CACTVS 3.341CN(C)CC(=O)Nc1ccc2NC(=O)c3ccccc3c2c1
ACDLabs 10.04O=C(Nc3ccc1c(c2c(C(=O)N1)cccc2)c3)CN(C)C
FormulaC17 H17 N3 O2
NameN~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE
ChEMBLCHEMBL372303
DrugBankDB08348
ZINCZINC000000008960
PDB chain1xk9 Chain A Residue 1001 [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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PDB1xk9 Structure-function analysis of water-soluble inhibitors of the catalytic domain of exotoxin A from Pseudomonas aeruginosa
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H440 G441 Y470 I471 A478 Y481 Q485
Binding residue
(residue number reindexed from 1)		H42 G43 Y72 I73 A80 Y83 Q87
Annotation score1
Binding affinityMOAD: Ki=140nM
PDBbind-CN: -logKd/Ki=6.85,Ki=140nM
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:1xk9, PDBe:1xk9, PDBj:1xk9
PDBsum1xk9
PubMed15458385
UniProtP11439|TOXA_PSEAE Exotoxin A (Gene Name=eta)

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