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Receptor Information

>1zm4 Chain D (length=207) 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
DYASQPG

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

1zm4 Chain D Residue 701 [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	1zm4 Exotoxin A-eEF2 complex structure indicates ADP ribosylation by ribosome mimicry.
Resolution	2.9 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 Y72 Y83 E155
Annotation score	2

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.

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

PDB	RCSB:1zm4, PDBe:1zm4, PDBj:1zm4
PDBsum	1zm4
PubMed	16107839
UniProt	P11439\|TOXA_PSEAE Exotoxin A (Gene Name=eta)

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Structure of PDB 1zm4 Chain D Binding Site BS01