Structure of PDB 6net Chain A Binding Site BS02

Receptor Information
>6net Chain A (length=427) Species: 441959 (Talaromyces stipitatus ATCC 10500) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPLSVGIVGGGIIGVILAAGLVRRGIDVKVFEQARGFREIGAGMAFTANA
VRCMEMLDPAIVWALRSSGHQAEARDYLRWVDGYHESSKRLYQLDAGIRG
FEACRRDQFLEALVKVLPEGIVECQKRLQKIHEKNETEKVTLEFADGTFA
HVDCVIGADGIRSRVRQHLFGEDSPYSHPHYSHKFAFRGLITMENAISAL
GEDKARTLNMHVGPNAHLIHYPVANETMVNIAAFVSDPEEWPLSLVGPAT
REEAMGYFANWNPGLRAVLGFMPENIDRWAMFDTYDYPAPFFSRGKICLV
GDAAHAAVPHHGAGACIGIEDALCATVLLAEVFVSTRGKSSIVRNRAIAA
AFGSFNAVRRVRAQWFVDSSRRVCDLYQQPEWADPQKRIKAENCFEEIKD
RSHKIWHFDYNSMLQEAIEKYRHNMGS
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 chain6net Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6net Structural basis for selectivity in flavin-dependent monooxygenase-catalyzed oxidative dearomatization.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		V18 G19 G21 I23 F41 E42 Q43 M54 A55 R124 L146 D177 G178 R206 D322 G332 A333 G334 A335 C336
Binding residue
(residue number reindexed from 1)		V8 G9 G11 I13 F31 E32 Q33 M44 A45 R106 L128 D159 G160 R188 D302 G312 A313 G314 A315 C316
Annotation score4
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0071949 FAD binding
Biological Process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6net, PDBe:6net, PDBj:6net
PDBsum6net
PubMed31346489
UniProtB8M9J8|TROPB_TALSN FAD-dependent monooxygenase tropB (Gene Name=tropB)

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