Structure of PDB 1dma Chain B Binding Site BS01

Receptor Information
>1dma Chain B (length=189) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FLGDGGDVSFSTRGTQNWTVERLLQAHRQLEERGYVFVGYHGTFLEAAQS
IVFGGVRARSQDLDAIWRGFYIAGDPALAYGYAQIRNGALLRVYVPRSSL
PGFYRTSLTLAAPEAAGEVERLIGHPLPLRLDAITGPEEEGGRLETILGW
PLAERTVVIPSAIPTDPRNVDLDPSSIPDKEQAISALPD
Ligand information
Ligand IDNCA
InChIInChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKeyDFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)N
CACTVS 3.341NC(=O)c1cccnc1
ACDLabs 10.04O=C(N)c1cccnc1
FormulaC6 H6 N2 O
NameNICOTINAMIDE
ChEMBLCHEMBL1140
DrugBankDB02701
ZINCZINC000000005878
PDB chain1dma Chain B Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dma The crystal structure of Pseudomonas aeruginosa exotoxin domain III with nicotinamide and AMP: conformational differences with the intact exotoxin.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H440 G441 Y470 I471 Y481 E553
Binding residue
(residue number reindexed from 1)		H41 G42 Y71 I72 Y82 E145
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E553
Catalytic site (residue number reindexed from 1) E145
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:1dma, PDBe:1dma, PDBj:1dma
PDBsum1dma
PubMed7568123
UniProtP11439|TOXA_PSEAE Exotoxin A (Gene Name=eta)

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