Structure of PDB 8cjg Chain B Binding Site BS02

Receptor Information
>8cjg Chain B (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
ILDSDIFEAQSIEFIRRLLQPKNYELLFIRES
Ligand information
Ligand IDUV3
InChIInChI=1S/C11H11BrN2O2/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
InChIKeyVMMOOBBCGTVDGP-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H](Cc1c[nH]c2c(Br)cccc12)C(O)=O
OpenEye OEToolkits 2.0.7c1cc2c(c[nH]c2c(c1)Br)CC(C(=O)O)N
CACTVS 3.385N[CH](Cc1c[nH]c2c(Br)cccc12)C(O)=O
OpenEye OEToolkits 2.0.7c1cc2c(c[nH]c2c(c1)Br)C[C@@H](C(=O)O)N
FormulaC11 H11 Br N2 O2
Name7-bromo-L-tryptophan
ChEMBL
DrugBank
ZINCZINC000009970530
PDB chain8cjg Chain B 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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PDB8cjg Structural basis of regioselective tryptophan dibromination by the single-component flavin-dependent halogenase AetF.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L196 L199 E200 M216 F372 Q500 S523 F524
Binding residue
(residue number reindexed from 1)		L196 L199 E200 M216 F372 Q500 S523 F524
Annotation score1
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:8cjg, PDBe:8cjg, PDBj:8cjg
PDBsum8cjg
PubMed37314407
UniProtA0A861B9Z9

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