Structure of PDB 6fjh Chain B Binding Site BS01

Receptor Information
>6fjh Chain B (length=431) Species: 885435 (Streptomyces rochei subsp. volubilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVVEAKSRIAVVGGGGSGSVAAWLLARRHDVTLFEADEYLGGHAYSHPVE
TDQGTLHVDMGVEHFNEKLSPNLFRLLTDFGIGTYVAPSSVHVDFPGEQQ
SWNNLDFLGELREELHEEFDRFHQEMNQLPTSYKQMSIGEYLDKHGYSKS
FKYKAMNPILSIYSGCHAPSLDYNLMYVALSFSMNLLSFFSAGYWRKAQG
GIHSYLARIESDLGERVRLNTPVEAVVPTQSGVTVLAGGQEHHFDQVVFA
THADVTLRLLRDQQYRDLLGDFAYVPVESVLHQDESWLSPAGGGAYCQFR
MPEGFELARAEEQMGSLTRNCNVLHPYRKVSSPILITFDPQEDVDPERVI
VRREWKLPQLRPVDVRRKKRLHEIQGLNGLWFCGTDTSVTGHEGAIVSGM
VIADRLGVPHPFPDDAPAAAQFRGIKEFMGV
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 chain6fjh Chain B Residue 601 [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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PDB6fjh Insights into a dual function amide oxidase/macrocyclase from lankacidin biosynthesis.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		G14 G16 S18 E36 A37 G43 H44 G62 V63 E64 H65 V228 T256 H257 W362 L364 T392 G398 H399 A402
Binding residue
(residue number reindexed from 1)		G13 G15 S17 E35 A36 G42 H43 G61 V62 E63 H64 V223 T251 H252 W355 L357 T385 G391 H392 A395
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6fjh, PDBe:6fjh, PDBj:6fjh
PDBsum6fjh
PubMed30266997
UniProtG4V2H3

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