Structure of PDB 2jkc Chain A Binding Site BS01

Receptor Information
>2jkc Chain A (length=516) 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
FLKLWGLSDNQPLNQIKFRVGRNKRAWVNNCVSIGLSSCFLEPLDSTGIY
FIYAALYQLVKHFPDTSFDPRLSDAFNAEIVHMFDDCRDFVQAHYFTTSR
DDTPFWLANRHDLRLSDAIKEKVQRYKAGLPLTTTSFDDSTYYETFDYEF
KNFWLNGNYYCIFAGLGMLPDRSLPLLQHRPESIEKAEAMFASIRREAER
LRTSLPTNYDYLRSLR
Ligand information
Ligand IDTRP
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKeyQIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
FormulaC11 H12 N2 O2
NameTRYPTOPHAN
ChEMBLCHEMBL54976
DrugBankDB00150
ZINCZINC000000083315
PDB chain2jkc Chain A Residue 1520 [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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PDB2jkc New insights into the mechanism of enzymatic chlorination of tryptophan.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I52 H101 F103 D346 Y444 E450 F454 W455
Binding residue
(residue number reindexed from 1)		I51 H100 F102 D345 Y443 E449 F453 W454
Annotation score5
Enzymatic activity
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
View graph for
Biological Process
External links
PDB RCSB:2jkc, PDBe:2jkc, PDBj:2jkc
PDBsum2jkc
PubMed18979475
UniProtP95480|TRP7H_PSEFL Tryptophan 7-halogenase PrnA (Gene Name=prnA)

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