Structure of PDB 2x68 Chain A Binding Site BS02

Receptor Information
>2x68 Chain A (length=350) Species: 294 (Pseudomonas fluorescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLDRVGVFAATHAAVAASDPLQARALVLQLPGLNRNKDVPGIVGLLREFL
PVRGLPSGWGFVEAAAAMRDIGFFLGSLKRHGHEPAEVVPGLEPVLLDLA
RATNLPPRETLLHVTVWNPTAADAQRSYTGLPDEAHLLESVRISMAALEA
AIALTVELFDVSLRSPEFAQRSDELEAYLQKMVESIVYAYRFISPQVFYD
ELRPFYEPIRVGGQSYLGPGAVEMPLFVLEHVLWGSQSDDQTYREFKETY
LPYVLPAYRAVYARFSGEPALIDRALDEARAVGTRDEHVRAGLTALERVF
KVLLRFRAPHLKLAERAYEVEIGSGGYAPSMLGELLTLTYAARSRVRAAL
Ligand information
Ligand IDCTE
InChIInChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1
InChIKeyDMQFGLHRDFQKNR-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(c[nH]c2c(c1)Cl)C[C@@H](C(=O)O)N
CACTVS 3.352N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
OpenEye OEToolkits 1.7.0c1cc2c(c[nH]c2c(c1)Cl)CC(C(=O)O)N
CACTVS 3.352N[CH](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc2c1cccc(Cl)c1nc2
FormulaC11 H11 Cl N2 O2
Name7-CHLOROTRYPTOPHAN
ChEMBL
DrugBank
ZINCZINC000013386795
PDB chain2x68 Chain A Residue 1360 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x68 The Ternary Complex of Prnb (the Second Enzyme in Pyrrolnitrin Biosynthesis Pathway), Tryptophan and Cyanide Yields New Mechanistic Insights Into the Indolamine Dioxygenase Superfamily.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		L140 F201 Y209 P222 G223 A224 Y321 G331 S332
Binding residue
(residue number reindexed from 1)		L137 F198 Y206 P219 G220 A221 Y318 G323 S324
Annotation score5
Binding affinityMOAD: Ka=21000M^-1
Enzymatic activity
Enzyme Commision number 1.14.19.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0019441 tryptophan catabolic process to kynurenine

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2x68, PDBe:2x68, PDBj:2x68
PDBsum2x68
PubMed20421301
UniProtP95481|PRNB_PSEFL Monodechloroaminopyrrolnitrin synthase PrnB (Gene Name=prnB)

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