Structure of PDB 2ar8 Chain A Binding Site BS01

Receptor Information
>2ar8 Chain A (length=517) Species: 294 (Pseudomonas fluorescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKPIKNIVIVGGGTAGWMAASYLVRALQQQANITLIESAAIPRIGVGEAT
IPSLQKVFFDFLGIPEREWMPQVNGAFKAAIKFVNWRKSPDPSRDDHFYH
LFGNVPNCDGVPLTHYWLRKREQGFQQPMEYACYPQPGALDGKLAPCLSD
GTRQMSHAWHFDAHLVADFLKRWAVERGVNRVVDEVVDVRLNNRGYISNL
LTKEGRTLEADLFIDCSGMRGLLINQALKEPFIDMSDYLLCDSAVASAVP
NDDARDGVEPYTSSIAMNSGWTWKIPMLGRFGSGYVFSSHFTSRDQATAD
FLKLWGLSDNQPLNQIKFRVGRNKRAWVNNCVSIGLSSCFLEPLESTGIY
FIYAALYQLVKHFPDTSFDPRLSDAFNAEIVHMFDDCRDFVQAHYFTTSR
DDTPFWLANRHDLRLSDAIKEKVQRYKAGLPLTTTSFDDSTYYETFDYEF
KNFWLNGNYYCIFAGLGMLPDRSLPLLQHRPESIEKAEAMFASIRREAER
LRTSLPTNYDYLRSLRD
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 chain2ar8 Chain A Residue 650 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ar8 Tryptophan 7-halogenase (PrnA) structure suggests a mechanism for regioselective chlorination.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I52 K79 I82 H101 L102 F103 E346 S347 Y443 Y444 E450 F454 W455
Binding residue
(residue number reindexed from 1)		I51 K78 I81 H100 L101 F102 E345 S346 Y442 Y443 E449 F453 W454
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K79 E346
Catalytic site (residue number reindexed from 1) K78 E345
Enzyme Commision number 1.14.19.9: tryptophan 7-halogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2ar8, PDBe:2ar8, PDBj:2ar8
PDBsum2ar8
PubMed16195462
UniProtP95480|TRP7H_PSEFL Tryptophan 7-halogenase PrnA (Gene Name=prnA)

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