Structure of PDB 1nf8 Chain A Binding Site BS01

Receptor Information
>1nf8 Chain A (length=207) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSGIPEITAYPLPTAQQLPANLARWSLEPRRAVLLVHAMQRYFLRPLPES
LRAGLVANAARLRRWCVEQGVQIAYTAQPGSMTEEQRGLLKDFWGPGMRA
SPADREVVEELAPGPDDWLLTKWRYSAFFHSDLLQRMRAAGRDQLVLCGV
YAHVGVLISTVDAYSNDIQPFLVADAIADFSEAHHRMALEYAASRCAMVV
TTDEVLE
Ligand information
Ligand IDISC
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyNTGWPRCCOQCMGE-YUMQZZPRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1O
OpenEye OEToolkits 1.7.2C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O
CACTVS 3.370O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O
CACTVS 3.370O[CH]1[CH](OC(=C)C(O)=O)C=CC=C1C(O)=O
OpenEye OEToolkits 1.7.2C=C(C(=O)O)OC1C=CC=C(C1O)C(=O)O
FormulaC10 H10 O6
Name(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid;
ISOCHORISMIC ACID
ChEMBL
DrugBank
ZINC
PDB chain1nf8 Chain A Residue 220 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nf8 Structure and mechanism of Pseudomonas aeruginosa PhzD, an isochorismatase from the phenazine biosynthetic pathway
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F43 Q78 R87 W94 K122 V150 Y151 G155
Binding residue
(residue number reindexed from 1)		F43 Q78 R87 W94 K122 V150 Y151 G155
Annotation score3
Binding affinityMOAD: Kd=0.015uM
PDBbind-CN: -logKd/Ki=7.82,Kd=0.015uM
Enzymatic activity
Catalytic site (original residue number in PDB) H37 A38 K122
Catalytic site (residue number reindexed from 1) H37 A38 K122
Enzyme Commision number 3.3.2.15: trans-2,3-dihydro-3-hydroxyanthranilic acid synthase.
Gene Ontology
Molecular Function
GO:0008908 isochorismatase activity
GO:0016787 hydrolase activity
Biological Process
GO:0002047 phenazine biosynthetic process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1nf8, PDBe:1nf8, PDBj:1nf8
PDBsum1nf8
PubMed12741825
UniProtP0DPB9|PHZD1_PSEAE Phenazine biosynthesis protein PhzD1 (Gene Name=phzD1)

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