Structure of PDB 6neu Chain A Binding Site BS01

Receptor Information
>6neu Chain A (length=431) Species: 441959 (Talaromyces stipitatus ATCC 10500) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPLSVGIVGGGIIGVILAAGLVRRGIDVKVFEQARGFREIGAGMAFTANA
VRCMEMLDPAIVWALRSSGADHQAEARDYLRWVDGYHESSKRLYQLDAGI
RGFEACRRDQFLEALVKVLPEGIVECQKRLQKIHEKNETEKVTLEFADGT
FAHVDCVIGADGIRSRVRQHLFGEDSPYSHPHYSHKFAFQGLITMENAIS
ALGEDKARTLNMHVGPNAHLIHYPVANETMVNIAAFVSDPEEWPDKLSLV
GPATREEAMGYFANWNPGLRAVLGFMPENIDRWAMFDTYDYPAPFFSRGK
ICLVGDAAHAAVPHHGAGACIGIEDALCATVLLAEVFVSTRGKSSIVRNR
AIAAAFGSFNAVRRVRAQWFVDSSRRVCDLYQQPEWADPQKRIKAENCFE
EIKDRSHKIWHFDYNSMLQEAIEKYRHNMGS
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 chain6neu Chain A 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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PDB6neu Structural basis for selectivity in flavin-dependent monooxygenase-catalyzed oxidative dearomatization.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G19 G21 I23 E42 Q43 M54 A55 R124 L146 A176 D177 G178 D322 P329 G332 A333 G334 A335 C336
Binding residue
(residue number reindexed from 1)		G9 G11 I13 E32 Q33 M44 A45 R108 L130 A160 D161 G162 D306 P313 G316 A317 G318 A319 C320
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:6neu, PDBe:6neu, PDBj:6neu
PDBsum6neu
PubMed31346489
UniProtB8M9J8|TROPB_TALSN FAD-dependent monooxygenase tropB (Gene Name=tropB)

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