Structure of PDB 8cjg Chain B Binding Site BS01

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain8cjg Chain B Residue 701 [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)		G10 F11 S12 S31 A32 G35 S36 W38 L51 V52 S53 F79 F98 V99 T128 R332 G375 L376
Binding residue
(residue number reindexed from 1)		G10 F11 S12 S31 A32 G35 S36 W38 L51 V52 S53 F79 F98 V99 T128 R332 G375 L376
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:8cjg, PDBe:8cjg, PDBj:8cjg
PDBsum8cjg
PubMed37314407
UniProtA0A861B9Z9

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