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Receptor Information

>1aer Chain A (length=205) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AFLGDGGDVSFSTRGTQNWTVERLLQAHRQLEERGYVFVGYHGTFLEAAQ
SIVFGGVRAAIWRGFYIAGDPALAYGYAQDQEPDARGRIRNGALLRVYVP
RSSLPGFYRTSLTLAAPEAAGEVERLIGHPLPLRLDAITGPEEEGGRLET
ILGWPLAERTVVIPSAIPTDPRNVGGDLDPSSIPDKEQAISALPDYASQP
GKPPR

Ligand ID

TAD

InChI

InChI=1S/C20H27N7O13P2S/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12-,13-,14-,15-,20-/m1/s1

InChIKey

CRWWKLKZKYLFQV-HVIRUEHBSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(nc(s1)C2C(C(C(O2)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1csc(n1)[CH]2O[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
ACDLabs 10.04	O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)OCC5OC(c4nc(cs4)C(=O)N)C(O)C5O
OpenEye OEToolkits 1.5.0	c1c(nc(s1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1csc(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

Formula

C20 H27 N7 O13 P2 S

Name

BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE

PDB chain

1aer Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1aer 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
Resolution	2.3 Å
Binding residue (original residue number in PDB)	H440 G441 T442 A446 S449 I450 V455 R456 Y470 Y481 E553
Binding residue (residue number reindexed from 1)	H42 G43 T44 A48 S51 I52 V57 R58 Y66 Y77 E149
Annotation score	2

Catalytic site (original residue number in PDB)	E553
Catalytic site (residue number reindexed from 1)	E149
Enzyme Commision number	2.4.2.36: NAD(+)--diphthamide ADP-ribosyltransferase.

	Molecular Function
GO:0047286	NAD+-diphthamide ADP-ribosyltransferase activity

PDB	RCSB:1aer, PDBe:1aer, PDBj:1aer
PDBsum	1aer
PubMed	8692916
UniProt	P11439\|TOXA_PSEAE Exotoxin A (Gene Name=eta)

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Structure of PDB 1aer Chain A Binding Site BS01