Structure of PDB 8cje Chain A Binding Site BS02

Receptor Information
>8cje Chain A (length=632) Species: 2712845 (Aetokthonos hydrillicola Thurmond2011) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLEVCIIGFGFSAIPLVRELARTQTEFQIISAESGSVWDRLSESGRLDFS
LVSSFQTSFYSFDLVRDYEKDYYPTAKQFYEMHERWRSVYEEKIIRDFVT
KIENFKDYSLISTRSGKTYEAKHVVLATGFDRLMNTFLSNFDNHVSNKTF
VFDTMGDSANLLIAKLIPNNNKIILRTNGFTALDQEVQVLGKPFTLDQLE
SPNFRYVSSELYDRLMMSPVYPRTVNPAVSYNQFPLIRRDFSWVDSKSSP
PNGLIAIKYWPIDQYYYHFNDDLENYISKGYLLNDIAMWLHTGKVILVPS
DTPINFDKKTITYAGIERSFHQYVKGDAEQPRLPTILINGETPFEYLYRD
TFMGVIPQRLNNIYFLGYTRPFTGGLANITEMQSLFIHKLITQPQFHQKI
HQNLSKRITAYNQHYYGAAKPRKHDHTVPFGFYTEDIARLIGIHYQPNEC
RSVRDLLFYYAFPNNAFKYRLKGEYAVDGVDELIQKVNDKHDHYAQVFVQ
ALSIRNMNSDEAAEWDHSARRFSFNDMRHKEGYRAFLDTYLKAYRQVENI
SVDDTVVDEEWNFMVKEACQVRDKVAPNIEEKTHYSKDEDVNKGIRLILS
ILDSDISEAQSIEFIRRLLQPKNYELLFIRES
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 chain8cje Chain A Residue 702 [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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PDB8cje Structural basis of regioselective tryptophan dibromination by the single-component flavin-dependent halogenase AetF.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L199 E200 L215 M216 Q500 S523 F524
Binding residue
(residue number reindexed from 1)		L199 E200 L215 M216 Q500 S523 F524
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:8cje, PDBe:8cje, PDBj:8cje
PDBsum8cje
PubMed37314407
UniProtA0A861B9Z9

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