Structure of PDB 6f7v Chain B Binding Site BS01

Receptor Information
>6f7v 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]
VVEAKSRIAVVGGGGSGSVAAWLLARRHDVTLFEADEYLGGHAYSHPVET
DQGTLHVDMGVQHFNEKLSPNLFRLLTDFGIGTYVAPSSVHVDFPGEQQS
WNNLDFLGELREELHEEFDRFHQEMNQLPTSKQMSIGEYLDKHGYSKSFK
YKAMNPILSIYSGCHAPSLDYNLMYVALSFSMNLLSFFSAGYWRKAQGGI
HSYLARIESDLGERVRLNTPVEAVVPTQSGVTVLAGGQEHHFDQVVFATH
ADVTLRLLRTSDQQYRDLLGDFAYVPVESVLHQDESWLSPAGGGAYCQFR
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 chain6f7v Chain B Residue 501 [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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PDB6f7v Insights into a dual function amide oxidase/macrocyclase from lankacidin biosynthesis.
Resolution3.03 Å
Binding residue
(original residue number in PDB)		G14 G16 S18 E36 A37 G43 H44 G62 V63 Q64 H65 V228 T256 W362 L364 G391 T392 G398 H399 A402
Binding residue
(residue number reindexed from 1)		G12 G14 S16 E34 A35 G41 H42 G60 V61 Q62 H63 V221 T249 W355 L357 G384 T385 G391 H392 A395
Annotation score1
Enzymatic activity
Enzyme Commision number 1.4.3.4: monoamine oxidase.
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:6f7v, PDBe:6f7v, PDBj:6f7v
PDBsum6f7v
PubMed30266997
UniProtG4V2H3

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