Structure of PDB 1aer Chain B Binding Site BS01

Receptor Information
>1aer Chain B (length=195) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FLGDGGDVSFSTRGTQNWTVERLLQAHRQLEERGYVFVGYHGTFLEAAQS
IVFGGVRARSQDLDAIWRGFYIAGDPALAYGYAQDQEPDRGRIRNGALLR
VYVPRSSLPGFYRTSLTLAAPEAAGEVERLIGHPLPLRLDAITGPRLETI
LGWPLAERTVVIPSAIPTDPRNVGGDLDPSSIPDKEQAISALPDY
Ligand information
Ligand IDTIA
InChIInChI=1S/C9H12N2O4S/c1-3-5(12)6(13)7(15-3)9-11-4(2-16-9)8(10)14/h2-3,5-7,12-13H,1H3,(H2,10,14)/t3-,5-,6-,7-/m1/s1
InChIKeyFQKJMVYTLPKRQR-SHUUEZRQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(C(C(O1)c2nc(cs2)C(=O)N)O)O
OpenEye OEToolkits 1.7.6C[C@@H]1[C@H]([C@H]([C@@H](O1)c2nc(cs2)C(=O)N)O)O
CACTVS 3.370C[CH]1O[CH]([CH](O)[CH]1O)c2scc(n2)C(N)=O
CACTVS 3.370C[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2scc(n2)C(N)=O
ACDLabs 12.01O=C(c1nc(sc1)C2OC(C(O)C2O)C)N
FormulaC9 H12 N2 O4 S
Name2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE
ChEMBLCHEMBL1236300
DrugBank
ZINCZINC000006490945
PDB chain1aer Chain B Residue 700 [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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PDB1aer Crystal structure of the catalytic domain of Pseudomonas exotoxin A complexed with a nicotinamide adenine dinucleotide analog: implications for the activation process and for ADP ribosylation
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H440 G441 Y470 Y481 E553
Binding residue
(residue number reindexed from 1)		H41 G42 Y71 Y82 E148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E553
Catalytic site (residue number reindexed from 1) E148
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:1aer, PDBe:1aer, PDBj:1aer
PDBsum1aer
PubMed8692916
UniProtP11439|TOXA_PSEAE Exotoxin A (Gene Name=eta)

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